Replacement of selenium by antimony in MoSe2: interconnection of the MoSbSe layers by Sb‒Sb bonding
Kleinke, Holger; Chemical Communications  (2000) 1941–; doi:10.1039/b005062h

data_7115169
_publ_section_title
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 Replacement of selenium by antimony in MoSe2: interconnection of the
 MoSbSe layers by Sb--Sb bonding
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_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              1941
_journal_paper_doi               10.1039/b005062h
_journal_year                    2000
_chemical_formula_sum            'Mo Sb2 Se'
_chemical_formula_weight         418.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           1
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 94.246(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.5728(4)
_cell_length_b                   6.4941(3)
_cell_length_c                   18.2990(10)
_cell_measurement_temperature    293(2)
_cell_volume                     778.94(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13328
_diffrn_reflns_theta_max         30.27
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    26.035
_exptl_absorpt_correction_T_max  0.38
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.136
_exptl_crystal_description       needle
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.276
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.267
_refine_ls_extinction_coef       0.00029(5)
_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   1.038
_refine_ls_goodness_of_fit_obs   1.229
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         2214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.229
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_obs          0.0205
_refine_ls_shift/esd_max         0.193
_refine_ls_shift/esd_mean        0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0468
_refine_ls_wR_factor_obs         0.0437
_reflns_number_observed          1403
_reflns_number_total             2214
_reflns_observed_criterion       2sigma(I)
_cod_data_source_file            b005062h.txt
_cod_data_source_block           MoSb2Se
_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^)+(0.0200P)^2^+0.0000P] 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^)+(0.0200P)^2^+0.0000P] 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_original_sg_symbol_H-M      P21/c
_cod_database_code               7115169