Structural studies of [Pt(CNMe)4][M(mnt)2]n {M = Pd or Pt, mnt = [S2C2(CN)2]2−, n = 1 or 2}: structure-dependent paramagnetism of three crystal forms of [Pt(CNMe)4][Pt(mnt)2]2
Bois, Hugues; Connelly, Neil G.; Crossley, John G.; Guillorit, Jean-Christophe; Lewis, Gareth R.; Orpen, A. Guy; Thornton, Peter; Journal of the Chemical Society, Dalton Transactions  (1998) 2833–; doi:10.1039/a803456g

data_7702322
_publ_section_title
;
 Structural studies of [Pt(CNMe)4][M(mnt)2]n {M&#x2005;=&#x2005;Pd or Pt,
 mnt&#x2005;=&#x2005;[S2C2(CN)2]2&#x2212;, n&#x2005;=&#x2005;1 or 2}:
 structure-dependent paramagnetism of three crystal forms of
 [Pt(CNMe)4][Pt(mnt)2]2
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2833
_journal_paper_doi               10.1039/a803456g
_journal_year                    1998
_chemical_formula_sum            'C24 H12 N12 Pt3 S8'
_chemical_formula_weight         1310.194
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                100.323(10)
_cell_angle_beta                 91.272(12)
_cell_angle_gamma                96.547(11)
_cell_formula_units_Z            2
_cell_length_a                   11.069(2)
_cell_length_b                   12.463(3)
_cell_length_c                   13.514(3)
_cell_measurement_reflns_used    195
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.04
_cell_volume                     1820.4(7)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7818
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    11.994
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.390
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.346
_refine_diff_density_min         -1.916
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.183
_refine_ls_goodness_of_fit_obs   1.182
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         5056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_restrained_S_obs      1.182
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_obs          0.0493
_refine_ls_shift/esd_max         -0.032
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+18.6616P] where  P=(Fo^2^+2Fc^2^)/3''
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1364
_refine_ls_wR_factor_obs         0.1274
_reflns_number_observed          4673
_reflns_number_total             5103
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            g803456.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+18.6616P] where P=(Fo^2^+2Fc^2^)/3''
was changed to 'calc'. A new data item '_refine_ls_weighting_details'
was created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+18.6616P] where P=(Fo^2^+2Fc^2^)/3''.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1820.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702322