Heterobimetallic complexes of palladium and platinum containing a redox-active W[SNS]2 metalloligand.
Rosenkoetter, Kyle E.; Ziller, Joseph W.; Heyduk, Alan F.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 5503–5507; doi:10.1039/c6dt04451d

data_7041979
_publ_section_title
;
 Heterobimetallic complexes of palladium and platinum containing a
 redox-active W[SNS]2 metalloligand.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5503
_journal_page_last               5507
_journal_paper_doi               10.1039/c6dt04451d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C55 H50 Cl2 N2 P2 Pt S4 W'
_chemical_formula_weight         1378.99
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_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-2013
_audit_update_record
;
2016-11-22 deposited with the CCDC.
2017-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.6962(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0874(8)
_cell_length_b                   15.6390(9)
_cell_length_c                   24.3593(14)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.16
_cell_volume                     5191.1(5)
_computing_cell_refinement       'Bruker SAINT 7.68a, 2009'
_computing_data_collection       'Bruker APEX2 2011.4-1, 2011'
_computing_data_reduction        'Bruker SAINT 7.68a, 2009'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            58665
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.445
_diffrn_reflns_theta_min         1.525
_exptl_absorpt_coefficient_mu    5.271
_exptl_absorpt_correction_T_max  0.5216
_exptl_absorpt_correction_T_min  0.2151
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    Not_measured
_exptl_crystal_description       plate
_exptl_crystal_F_000             2696
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/Pentane'
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.345
_exptl_crystal_size_min          0.168
_refine_diff_density_max         1.569
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         12232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+6.6209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11099
_reflns_number_total             12232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04451d2.cif
_cod_data_source_block           afh386
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041979--7041980.cif.
;
_cod_database_code               7041979
_shelx_estimated_absorpt_t_min   0.204
_shelx_estimated_absorpt_t_max   0.471
_shelxl_version_number           2013-3
_shelx_res_checksum              71247