From zero- to three-dimensional heterobimetallic coordination polymers with the [Pt{SSC-N(CH2COO)2}2]4− metalloligand
Liebing, Phil; Oehler, Florian; Witzorke, Juliane; Schmeide, Marten; CrystEngComm 22 (2020) 7838–7846; doi:10.1039/D0CE01389G

data_7242000
_publ_section_title
;
 From zero- to three-dimensional heterobimetallic coordination polymers
 with the [Pt{SSC-N(CH2COO)2}2]4&#x2212; metalloligand
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              7838
_journal_page_last               7846
_journal_paper_doi               10.1039/D0CE01389G
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C10 H24 Mn2 N2 O16 Pt S4, H2 O'
_chemical_formula_sum            'C10 H26 Mn2 N2 O17 Pt S4'
_chemical_formula_weight         879.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc266mtw
_audit_creation_date             2019-12-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-15 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.720(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.8063(6)
_cell_length_b                   10.7668(2)
_cell_length_c                   23.2567(5)
_cell_measurement_reflns_used    36799
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      27.000
_cell_measurement_theta_min      2.050
_cell_volume                     6461.4(2)
_computing_cell_refinement       'X-Area (STOE & Cie, 2018/12)'
_computing_data_collection       'X-Area (STOE & Cie, 2018/12)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2018/12)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36799
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.050
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.409
_exptl_absorpt_correction_T_max  0.3311
_exptl_absorpt_correction_T_min  0.1496
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'X-Area, X-Red and X-Shape (STOE & Cie, 2018/12)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       block
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.652
_refine_diff_density_min         -1.897
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         7050
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+47.7422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6661
_reflns_number_total             7050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01389g2.cif
_cod_data_source_block           li0440
_cod_database_code               7242000
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.396
_shelx_estimated_absorpt_t_min   0.227
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O17(H17A,H17B)
2.b Rotating group:
 O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B), O12(H12A,H12B), O13(H13A,H13B),
 O14(H14A,H14B), O15(H15A,H15B), O16(H16A,H16B)
2.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C7(H7A,H7B), C9(H9C,H9D)
;
_shelx_res_checksum              32594
_shelx_fab_checksum              32624
_olex2_submission_special_instructions 'No special instructions were received'