B-IncStrDB

#\#CIF_1.0
################################################################################
#                                                                              #
#                 This CIF is a part of the B-IncStrDB                         #
#              (Bilbao Incommensurate Structures Database)                     #
#                  http://www.cryst.ehu.eus/bincstrdb/                         #
#                                                                              #
#   Please note that the structure of the CIF file may differ from the one     #
#   deposited, as it may have been modified to comply with the standard. The   #
#   file has been validated against official dictionaries as well as local     #
#   dictionaries including non-standard data names used by SHELXL (Sheldrick,  #
#   G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. #
#   and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352).                   #
#                                                                              #
#   For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es  #
#                                                                              #
################################################################################
data_BaMn100

loop_
_publ_author_name
'Sciau, Ph.'
'Lapasset, J.'
'Grebille, D.'
'Berar, J.F.'

_publ_section_title 
;Incommensurate modulated structure of BaMnF~4~ with monoclinic symmetry at 100 
and 210K
;
_journal_name_full 'Acta Crystallographica Section B'
_journal_volume 44
_journal_year 1988
_journal_page_first 108
_journal_page_last 116
_journal_paper_doi  https://doi.org/10.1107/S0108768187010280

_cell_length_a 6.01
_cell_length_b 30.26(6)
_cell_length_c 8.44(2)
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 1535.0(5)
_cell_formula_units_Z 4
_exptl_crystal_density_diffrn 2.31
_exptl_absorpt_coefficient_mu 6.711
_cell_measurement_temperature 100.0
_space_group_crystal_system monoclinic
_space_group_ssg_name_WJJ 'U:A 21 1 1:1 1 1'
_space_group_ssg_name X21(\a00)0
_space_group_name_H-M_alt 'A 21 1 1'
_chemical_formula_sum 'Ba1 F4 Mn1'
_chemical_formula_weight 268.3
_chemical_name_common ?
_chemical_name_mineral ?
_exptl_crystal_type_of_structure mod
_cell_modulation_dimension 1
_diffrn_ambient_temperature 100.0
_diffrn_ambient_pressure ?
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71069
_diffrn_source 'X-ray tube'
_diffrn_reflns_satellite_order_max 2
_exptl_special_details ?
_refine_special_details 
;
Anisotropic temperature factors refined for reflections with 0.38<sin\t/\l<0.71.

WARNING: The published thermal displacement parameters, Biso, have been 
converted to Uiso.
;
_refine_ls_mod_func_description 'Displacive modulation:Fourier series. Up to 2nd-order harmonics.'
_refine_ls_F_calc_details 'Gaussian integration'
_reflns_number_gt 4321
_refine_ls_R_factor_gt 0.0451
_refine_ls_wR_factor_all ?

loop_
_space_group_symop_ssg_id
_space_group_symop_ssg_operation_algebraic
1	x1,x2,x3,x4
2	1/2+x1,-x2,-x3,x4
3	x1,1/2+x2,1/2+x3,x4
4	1/2+x1,1/2-x2,1/2-x3,x4
5	x1,1/2+x2,x3,1/2+x4
6	1/2+x1,1/2-x2,-x3,1/2+x4
7	x1,x2,1/2+x3,1/2+x4
8	1/2+x1,-x2,1/2-x3,1/2+x4

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1	x,y,z
2	1/2+x,-y,-z
3	x,1/2+y,1/2+z
4	1/2+x,1/2-y,1/2-z
5	x,1/2+y,z
6	1/2+x,1/2-y,-z
7	x,y,1/2+z
8	1/2+x,-y,1/2-z

loop_
_atom_type_symbol
Ba Mn F

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
Ba	Ba	8	1.0	0.448	0.17246(1)	0.2503(1)	0.0058(1)	Uani
Mn	Mn	8	1.0	-0.0051(2)	0.20808(3)	0.0042(3)	0.0043(3)	Uani
F1	F	8	1.0	0.1962(7)	0.1497(2)	0.0031(10)	0.007(9)	Uani
F2	F	8	1.0	0.7195(7)	0.1685(2)	-0.0016(9)	0.0092(9)	Uani
F3	F	8	1.0	0.3346(7)	0.232(2)	-0.0027(11)	0.0094(9)	Uani
F4	F	8	1.0	0.0214(8)	0.2111(2)	0.2487(9)	0.014(1)	Uani

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1	0.399	0.0	0.0

loop_
_atom_site_Fourier_wave_vector_seq_id
_atom_site_Fourier_wave_vector_x
_atom_site_Fourier_wave_vector_y
_atom_site_Fourier_wave_vector_z
1	0.399	0.0	0.0
2	0.798	0.0	0.0

loop_
_atom_site_displace_Fourier_id
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
Bax1  Ba	x	1
Bax2  Ba	x	2
Bay1  Ba	y	1
Bay2  Ba	y	2
Baz1  Ba	z	1
Baz2  Ba	z	2
Mnx1  Mn	x	1
Mnx2  Mn	x	2
Mny1  Mn	y	1
Mny2  Mn	y	2
Mnz1  Mn	z	1
Mnz2  Mn	z	2
F1x1  F1	x	1
F1x2  F1	x	2
F1y1  F1	y	1
F1y2  F1	y	2
F1z1  F1	z	1
F1z2  F1	z	2
F2x1  F2	x	1
F2x2  F2	x	2
F2y1  F2	y	1
F2y2  F2	y	2
F2z1  F2	z	1
F2z2  F2	z	2
F3x1  F3	x	1
F3x2  F3	x	2
F3y1  F3	y	1
F3y2  F3	y	2
F3z1  F3	z	1
F3z2  F3	z	2
F4x1  F4	x	1
F4x2  F4	x	2
F4y1  F4	y	1
F4y2  F4	y	2
F4z1  F4	z	1
F4z2  F4	z	2

loop_
_atom_site_displace_Fourier_param_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
Bax1  	0.0128	0.0211(1)
Bax2  	-0.0023(1)	0.0046(2)
Bay1  	0.00383(3)	0.00495(3)
Bay2  	0.00027(4)	0.00253(2)
Baz1  	-0.0009(1)	-0.0004(1)
Baz2  	0.0013(2)	-0.0009(2)
Mnx1  	-0.0021(3)	-0.0017(3)
Mnx2  	-0.0004(3)	0.0026(3)
Mny1  	0.00035(5)	-0.00053(5)
Mny2  	0.00173(5)	0.0002(5)
Mnz1  	0.004(2)	0.0017(2)
Mnz2  	0.0002(5)	-0.0011(4)
F1x1  	0.0007(10)	-0.0031(11)
F1x2  	-0.0007(12)	0.0049(12)
F1y1  	0.0011(2)	-0.0007(2)
F1y2  	0.0016(2)	0.0005(2)
F1z1  	0.0095(8)	0.0205(7)
F1z2  	0.0036(14)	-0.0033(16)
F2x1  	-0.0089(11)	0.0026(10)
F2x2  	-0.0028(11)	0.0043(12)
F2y1  	0.0043(2)	-0.001(2)
F2y2  	0.002(2)	0.0004(3)
F2z1  	-0.0062(8)	-0.0139(8)
F2z2  	-0.0018(15)	0.0003(15)
F3x1  	-0.0087(11)	-0.0018(10)
F3x2  	-0.0037(12)	0.0021(12)
F3y1  	0.0013(3)	-0.0005(2)
F3y2  	0.0021(2)	0.0007(2)
F3z1  	-0.0269(8)	-0.0124(8)
F3z2  	-0.0025(18)	0.0044(18)
F4x1  	0.0322(12)	0.0114(12)
F4x2  	-0.0046(14)	0.0043(16)
F4y1  	0.0043(3)	0.0106(2)
F4y2  	0.002(3)	-0.0008(3)
F4z1  	0.0026(9)	0.0008(9)
F4z2  	-0.0003(15)	-0.0002(14)

loop_
  _reflns_class_code
  _reflns_class_description
  _reflns_class_number_gt
  _reflns_class_R_factor_gt
Main 'Main reflections'	     657 0.03
Sat1 '1st-order satellites'	2567 0.049
Sat2 '2nd-order satellites'	1097 0.082

Download CIF