Cyclometalated Platinum(II) Cyanometallates: Luminescent Blocks for Coordination Self-Assembly.
Schneider, Leon; Sivchik, Vasily; Chung, Kun-You; Chen, Yi-Ting; Karttunen, Antti J.; Chou, Pi-Tai; Koshevoy, Igor O.; Inorganic chemistry  (2017) –; doi:10.1021/acs.inorgchem.7b00006

data_4345914
_publ_section_title
;
 Cyclometalated Platinum(II) Cyanometallates: Luminescent Blocks for
 Coordination Self-Assembly.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.7b00006
_journal_year                    2017
_chemical_formula_moiety         'C100 H80 Cu2 N6 P4 Pt2'
_chemical_formula_sum            'C100 H80 Cu2 N6 P4 Pt2'
_chemical_formula_weight         2006.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-09-13
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                69.171(2)
_cell_angle_beta                 75.388(2)
_cell_angle_gamma                65.9690(10)
_cell_formula_units_Z            1
_cell_length_a                   12.1032(9)
_cell_length_b                   12.6537(10)
_cell_length_c                   16.1583(12)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.72
_cell_volume                     2095.6(3)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2010)'
_computing_data_collection       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32081
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.344
_diffrn_reflns_theta_min         2.581
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.957
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.364
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.129
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         9975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0209
_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^)+(0.0190P)^2^+0.8963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0437
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9095
_reflns_number_total             9975
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00006_si_003.cif
_cod_data_source_block           4
_cod_database_code               4345914
_shelx_estimated_absorpt_t_max   0.629
_shelx_estimated_absorpt_t_min   0.364
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49)
2.b Idealised Me refined as rotating group:
 C5ME(H5MA,H5MB,H5MC)
;
_shelx_res_checksum              78638
_shelx_hkl_checksum              8884
_shelx_shelxl_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'