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_7702319
_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            'C28 H18 N14 Pt3 S8'
_chemical_formula_weight         1392.299
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.16(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.071(4)
_cell_length_b                   14.414(4)
_cell_length_c                   20.747(6)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    298(5)
_cell_measurement_theta_max      14.70
_cell_measurement_theta_min      7.85
_cell_volume                     4207(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(5)
_diffrn_measurement_device
'Siemens P4 single point detector diffractometer'
_diffrn_measurement_method       '\q-2\q scans'
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8707
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        2.0
_exptl_absorpt_coefficient_mu    10.389
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_meas      ?
_exptl_crystal_description       diamond
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.937
_refine_ls_goodness_of_fit_obs   1.049
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_obs          0.0546
_refine_ls_shift/esd_max         -0.082
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1268
_refine_ls_wR_factor_obs         0.1044
_reflns_number_observed          4906
_reflns_number_total             11430
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            g803456.txt
_cod_data_source_block           3
_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^)+(0.0595P)^2^+0.0000P] 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^)+(0.0595P)^2^+0.0000P] 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        4208.0(21)
_cod_original_sg_symbol_H-M      'P 1 2(1)/n 1'
_cod_database_code               7702319