Syntheses, crystal structures and magnetic properties of francisite compounds Cu3Bi(SeO3)2O2X (X = Cl, Br and I)
Millet, P.; Bastide, B.; Pashchenko, V.; Gnatchenko, S.; Gapon, V.; Ksari, Y.; Stepanov, A.; Journal of Materials Chemistry 11 (2001) 1152–; doi:10.1039/b007920k

data_7204041
_publ_section_title
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 Syntheses, crystal structures and magnetic properties of francisite
 compounds Cu3Bi(SeO3)2O2X (X = Cl, Br and I)
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1152
_journal_paper_doi               10.1039/b007920k
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'Bi Br Cu3 O8 Se2'
_chemical_formula_weight         765.43
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3900(3)
_cell_length_b                   9.6940(4)
_cell_length_c                   7.2870(3)
_cell_measurement_temperature    293(2)
_cell_volume                     451.39(3)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.56230
_diffrn_reflns_av_R_equivalents  0.1290
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8082
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    20.942
_exptl_crystal_density_diffrn    5.632
_exptl_crystal_F_000             674
_refine_diff_density_max         2.940
_refine_diff_density_min         -3.657
_refine_diff_density_rms         0.617
_refine_ls_extinction_coef       0.0201(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.083
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_obs          0.0313
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+1.3193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0820
_refine_ls_wR_factor_obs         0.0791
_reflns_number_observed          870
_reflns_number_total             910
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b007920k.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+1.3193P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+1.3193P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7204041