<i>trans</i>-Dichlorotetrakis(pyridine-<i>N</i>)molybdenum(III) Tribromide
Rotar, R.; Leban, I.; Brenčič, J. V.; Acta Crystallographica Section C 52 (1996) 2155–2157; doi:10.1107/S0108270196005628

data_2005373
_publ_section_title
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 <i>trans</i>-Dichlorotetrakis(pyridine-<i>N</i>)molybdenum(III)
 Tribromide
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2155
_journal_page_last               2157
_journal_paper_doi               10.1107/S0108270196005628
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mo Cl2 (C5 H5 N)4] Br3 '
_chemical_formula_moiety         '(C5 H5 N)4, Cl2, Mo 3+, (Br3 1-)'
_chemical_formula_sum            'C20 H20 Br3 Cl2 Mo N4'
_chemical_formula_weight         722.96
_chemical_name_systematic
;
trans-dichlorotetra(pyridine)molybdenum(III) tribromide
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.577(1)
_cell_length_b                   22.058(3)
_cell_length_c                   15.098(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      7
_cell_volume                     2523.4(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1971) and PLUTON (Spek, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Enraf Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'variable rate \q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10595
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        1.67
_diffrn_standards_interval_count 700
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.497
_exptl_absorpt_correction_T_max  0.608
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_meas      1.90(5)
_exptl_crystal_density_method    'flotation in CCl~4~/bromoform'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.875
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_method     'empirical (Larson, 1970)'
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_obs          0.0525
_refine_ls_shift/esd_max         0.076
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0593P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1327
_refine_ls_wR_factor_obs         0.1052
_reflns_number_observed          1514
_reflns_number_total             2761
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1125.cif
_cod_data_source_block           mocla
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0593P)^2^] 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^)+(0.0593P)^2^]
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               2005373