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_7702321
_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            'C25 H15 N13 O2 Pt3 S8'
_chemical_formula_weight         1371.234
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 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                 96.417(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.913(3)
_cell_length_b                   16.807(3)
_cell_length_c                   14.799(3)
_cell_measurement_reflns_used    272
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      1.73
_cell_volume                     3933.2(13)
_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  0.0779
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14791
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        0.8
_exptl_absorpt_coefficient_mu    11.113
_exptl_absorpt_correction_T_max  0.327
_exptl_absorpt_correction_T_min  0.119
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.316
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needles
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.923
_refine_diff_density_min         -1.805
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.262
_refine_ls_goodness_of_fit_obs   1.294
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.288
_refine_ls_restrained_S_obs      1.294
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_obs          0.0677
_refine_ls_shift/esd_max         0.283
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+95.7607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1755
_refine_ls_wR_factor_obs         0.1542
_reflns_number_observed          4374
_reflns_number_total             5600
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            g803456.txt
_cod_data_source_block           5
_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^)+(0.0436P)^2^+95.7607P] 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^)+(0.0436P)^2^+95.7607P] 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        3933.1(9)
_cod_original_sg_symbol_H-M      'P 1 2(1)/c 1'
_cod_database_code               7702321