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_4348471
_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 Co N O4 Pt S5, C16 H32 Na O8, C3 H6 O '
_chemical_formula_sum            'C28 H50 Co N Na O13 Pt S5'
_chemical_formula_weight         1046.00
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                90.00
_cell_angle_beta                 90.231(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   27.6680(19)
_cell_length_b                   14.5120(10)
_cell_length_c                   30.2910(19)
_cell_measurement_reflns_used    9191
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.70
_cell_volume                     12162.3(14)
_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    'XM (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.967
_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  0.0374
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            134612
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         0.74
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.182
_exptl_absorpt_correction_T_max  0.6798
_exptl_absorpt_correction_T_min  0.0663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1024 before and 0.0475 after correction. The Ratio of minimum to maximum transmission is 0.7114. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6300
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.153
_refine_diff_density_min         -1.927
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1341
_refine_ls_number_reflns         24020
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+149.7358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                22186
_reflns_number_total             24020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01182_si_001.cif
_cod_data_source_block           Compound_4_lhd392m
_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               4348471
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7258(8) 0.2742(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Pt1"-S1" = Pt1"-S1A = Pt1"-S2" = Pt1"-S2A
 2.3 with sigma of 0.02
 Pt1"-S3" = Pt1"-S3A = Pt1"-S4" = Pt1"-S4A
 2.3 with sigma of 0.02
 C1"-S1" = C1"-S1A = C3"-S2" = C3"-S2A = C5"-S3" = C5"-S3A
 1.7 with sigma of 0.02
 C7"-S4" = C7"-S4A
 1.7 with sigma of 0.02
 C46-C47
 1.5 with sigma of 0.02
 C53-C54 = C52-C51
 2.1 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O26) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O21) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O24)
\\sim Ueq, Uanis(O25) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N1) = Uanis(N1")
Uanis(C3) = Uanis(C3')
Uanis(C4) = Uanis(C4')
Uanis(C6) = Uanis(C6')
Uanis(C8) = Uanis(C8')
Uanis(C9) = Uanis(C9")
Uanis(C42) = Uanis(C44) = Uanis(C46) = Uanis(C47)
Uanis(C12) = Uanis(C13)
5. Others
 Sof(S4A)=Sof(S3A)=Sof(S2A)=Sof(S1A)=1-FVAR(1)
 Sof(S4")=Sof(S3")=Sof(S2")=Sof(S1")=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), 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), C21(H21a,H21b), C22(H22a,H22b), C23(H23a,H23b),
  C24(H24a,H24b), C25(H25a,H25b), C26(H26a,H26b), C27(H27a,H27b), C28(H28a,
 H28b), C29(H29a,H29b), C30(H30a,H30b), C31(H31a,H31b), C32(H32a,H32b),
 C33(H33a,H33b), C42(H42a,H42b), C43(H43a,H43b), C44(H44a,H44b), C45(H45a,H45b),
  C46(H46a,H46b), C47(H47a,H47b), C48(H48a,H48b), C49(H49a,H49b), C34(H34a,
 H34b), C35(H35a,H35b), C36(H36a,H36b), C37(H37a,H37b), C38(H38a,H38b),
 C39(H39a,H39b), C40(H40a,H40b), C41(H41a,H41b), C50(H50a,H50b), C51(H51a,H51b),
  C52(H52a,H52b), C53(H53a,H53b), C54(H54a,H54b), C55(H55a,H55b), C56(H56a,
 H56b), C57(H57a,H57b)
6.b Me refined with riding coordinates:
 C3S'(H3Sa,H3Sb,H3Sc), C3S(H3Sg,H3Sh,H3Si), C1S(H1Sg,H1Sh,H1Si), C1S"(H1Sd,
 H1Se,H1Sf), C3S"(H3Sd,H3Se,H3Sf), C1S'(H1Sa,H1Sb,H1Sc)
6.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C2'(H2'a,H2'b,H2'c), C2"(H2"a,H2"b,H2"c), C4(H4a,H4b,H4c),
 C4"(H4"a,H4"b,H4"c), C4'(H4'a,H4'b,H4'c), C6'(H6'a,H6'b,H6'c), C6"(H6"a,H6"b,
 H6"c), C6(H6a,H6b,H6c), C8(H8a,H8b,H8c), C8'(H8'a,H8'b,H8'c), C8"(H8"a,H8"b,
 H8"c)
;
_olex2_submission_special_instructions 'No special instructions were received'