Thiocyanate-Ligated Heterobimetallic {PtM} Lantern Complexes Including a Ferromagnetically Coupled 1D Coordination Polymer.
Guillet, Jesse L.; Bhowmick, Indrani; Shores, Matthew P.; Daley, Christopher J. A.; Gembicky, Milan; Golen, James A.; Rheingold, Arnold L.; Doerrer, Linda H.; Inorganic chemistry 55 (2016) 8099–8109; doi:10.1021/acs.inorgchem.6b01182

data_4348469
_publ_section_title
;
 Thiocyanate-Ligated Heterobimetallic {PtM} Lantern Complexes Including a
 Ferromagnetically Coupled 1D Coordination Polymer.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8099
_journal_page_last               8109
_journal_paper_doi               10.1021/acs.inorgchem.6b01182
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'C9 H12 N Ni O4 Pt S5, C10 H20 Na O5, C H2 Cl2'
_chemical_formula_sum            'C20 H34 Cl2 N Na Ni O9 Pt S5'
_chemical_formula_weight         940.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-02-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                75.1700(16)
_cell_angle_beta                 72.7780(13)
_cell_angle_gamma                78.4160(16)
_cell_formula_units_Z            2
_cell_length_a                   11.8679(3)
_cell_length_b                   12.0344(5)
_cell_length_c                   13.1456(4)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.66
_cell_volume                     1717.62(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.15
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35859
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_min         2.155
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.131
_exptl_absorpt_correction_T_max  0.5133
_exptl_absorpt_correction_T_min  0.2459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.255
_refine_diff_density_min         -2.399
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         8429
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+6.6653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7995
_reflns_number_total             8429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01182_si_001.cif
_cod_data_source_block           Compound_2_lhd396
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4348469
_shelx_estimated_absorpt_t_max   0.513
_shelx_estimated_absorpt_t_min   0.246
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11-C12 = C13-C14 = C15-C16 = C17-C18 = C19-C20
 1.5 with sigma of 0.001
 O5-C11 = O5-C20 = O6-C12 = O6-C13 = O7-C14 = O7-C15
 1.43 with sigma of 0.001
 O8-C16 = O8-C17 = O9-C18 = O9-C19
 1.43 with sigma of 0.001
 C11'-C12' = C13'-C14' = C15'-C16' = C17'-C18' = C19'-C20'
 1.5 with sigma of 0.001
 O5'-C11' = O5'-C20' = O6'-C12' = O6'-C13' = O7'-C14' = O7'-C15'
 1.43 with sigma of 0.001
 O8'-C16' = O8'-C17' = O9-C18' = O9'-C19'
 1.43 with sigma of 0.001
 O5-C12
 2 with sigma of 0.01
 C17'-O9' = C19-O5 = C11'-O6' = C16-O7 = O7'-C13'
 2 with sigma of 0.01
 C10-Cl1 = C10'-Cl1' = C10-Cl2 = C10'-Cl2'
 1.72 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C11) = Uanis(C11')
Uanis(C12) = Uanis(C12') = Uanis(C15) = Uanis(C15')
Uanis(C13) = Uanis(C13')
Uanis(C14) = Uanis(C14') = Uanis(C16) = Uanis(C16') = Uanis(C20) = Uanis(C20')
Uanis(C17) = Uanis(C17') = Uanis(C18) = Uanis(C18') = Uanis(C19) = Uanis(C19')
Uanis(O5) = Uanis(O5') = Uanis(O6) = Uanis(O6') = Uanis(O7) = Uanis(O7') =
Uanis(O8) = Uanis(O8') = Uanis(O9) = Uanis(O9')
Uanis(Cl1) = Uanis(Cl1') = Uanis(Cl2) = Uanis(Cl2')
Uanis(C10) = Uanis(C10')
4. Others
 Sof(O5')=Sof(O6')=Sof(O7')=Sof(O8')=Sof(O9')=Sof(C11')=Sof(H11C)=Sof(H11D)=
 Sof(C12')=Sof(H12C)=Sof(H12D)=Sof(C13')=Sof(H13C)=Sof(H13D)=Sof(C14')=
 Sof(H14C)=Sof(H14D)=Sof(C15')=Sof(H15C)=Sof(H15D)=Sof(C16')=Sof(H16C)=
 Sof(H16D)=Sof(C17')=Sof(H17C)=Sof(H17D)=Sof(C18')=Sof(H18C)=Sof(H18D)=
 Sof(C19')=Sof(H19C)=Sof(H19D)=Sof(C20')=Sof(H20C)=Sof(H20D)=1-FVAR(1)
 Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=Sof(O9)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=
 Sof(H20A)=Sof(H20B)=FVAR(1)
 Sof(Cl1')=Sof(Cl2')=Sof(C10')=Sof(H10C)=Sof(H10D)=1-FVAR(2)
 Sof(Cl1)=Sof(Cl2)=Sof(C10)=Sof(H10A)=Sof(H10B)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C10'(H10C,H10D), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,
 H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C11'(H11C,H11D), C12'(H12C,
 H12D), C13'(H13C,H13D), C14'(H14C,H14D), C15'(H15C,H15D), C16'(H16C,H16D),
 C17'(H17C,H17D), C18'(H18C,H18D), C19'(H19C,H19D), C20'(H20C,H20D)
5.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C)
;
_shelx_res_checksum              84812
_shelx_hkl_checksum              30066
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'