Tetraphenylphosphonium <i>cis</i>-Tetrabromobis(pyridine)molybdate(III)
Brenčič, Jurij V.; Modec, Barbara; Yao, Zhengui; Acta Crystallographica Section C 51 (1995) 197–198; doi:10.1107/S0108270194007535

data_2010481
_publ_section_title
;
 Tetraphenylphosphonium
 <i>cis</i>-Tetrabromobis(pyridine)molybdate(III)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              197
_journal_page_last               198
_journal_paper_doi               10.1107/S0108270194007535
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C34 H30 Br4 Mo1 N2 P1'
_chemical_formula_sum            'C34 H30 Br4 Mo N2 P'
_chemical_formula_weight         913.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 94.710(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.4390(10)
_cell_length_b                   21.600(3)
_cell_length_c                   16.678(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     3388.9(9)
_diffrn_measurement_device       'Nicolet P3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3592
_diffrn_reflns_theta_max         23.0
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  500
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.123
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   'empirical, \y scan'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.79
_exptl_crystal_density_meas      1.78(2)
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.27
_refine_ls_goodness_of_fit_obs   0.82
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     469
_refine_ls_number_reflns         3221
_refine_ls_R_factor_obs          0.0248
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0348
_reflns_number_observed          3221
_reflns_number_total             3349
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            mu1097.cif
_cod_data_source_block           mu1097_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' 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^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3388.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C34 H30 Br4 Mo1 N2 P1'
_cod_database_code               2010481