(C~24~H~20~P)~2~[Mo~6~Cl~14~]
White, Mark A.; Pressprich, Mark R.; Coppens, Philip; Acta Crystallographica Section C 50 (1994) 1087–1089; doi:10.1107/S0108270193013149

data_2009853
_publ_section_title
;
 (C~24~H~20~P)~2~[Mo~6~Cl~14~]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1087
_journal_page_last               1089
_journal_paper_doi               10.1107/S0108270193013149
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '2C24 H20 P + , Mo6 Cl14 2-'
_chemical_formula_structural     '2((C6 H5)4 P) +, (Mo6 Cl14) 2-'
_chemical_formula_sum            'C48 H40 Cl14 Mo6 P2'
_chemical_formula_weight         1750
_chemical_name_systematic
;
Bis(tetra-phenyl phosphonium) octakis (mu~3~-chloro)-hexachloro-hexamolybdate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                63.480(10)
_cell_angle_beta                 82.300(10)
_cell_angle_gamma                86.330(10)
_cell_formula_units_Z            1
_cell_length_a                   11.0240(10)
_cell_length_b                   11.526(2)
_cell_length_c                   12.770(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      10
_cell_volume                     1438.8(4)
_computing_cell_refinement       'Enraf Nonius CAD4 Software'
_computing_data_collection       'Enraf Nonius CAD4 Software'
_computing_data_reduction        'Enraf Nonius SDP'
_computing_molecular_graphics    'Nicolet X-ray Products'
_computing_publication_material  'Enraf Nonius SDP'
_computing_structure_refinement  'Enraf Nonius SDP'
_computing_structure_solution    'Enraf Nonius SDP'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mo Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6593
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        -2.6
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.990(10)
_exptl_absorpt_correction_T_max  .85
_exptl_absorpt_correction_T_min  .74
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.020(10)
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.24
_refine_diff_density_min         -1.26
_refine_ls_extinction_coef       '1.02 E-7'
_refine_ls_extinction_method
;
'I~c~==I~obs~(1 + 2gI~c~)'
;
_refine_ls_goodness_of_fit_obs   1.150
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3886
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
  calc   w==1/\s^2^(F);
     \s(F)==\s(F^2^)/2F;
     \s(F^2^)==[\s^2^~counting~+(0.04|F|^2^)^2^]^1/2^
;
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          3886
_reflns_number_total             6593
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            cr1078.cif
_cod_data_source_block           TPP2Mo6Cl14
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13
;
_cod_original_cell_volume        1439(9)
_cod_database_code               2009853