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_4345910
_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         'C98 H76 Cu2 N6 P4 Pt2'
_chemical_formula_sum            'C98 H76 Cu2 N6 P4 Pt2'
_chemical_formula_weight         1978.78
_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_method           SHELXL-2014/7
_cell_angle_alpha                98.9770(10)
_cell_angle_beta                 99.1600(10)
_cell_angle_gamma                114.7450(10)
_cell_formula_units_Z            1
_cell_length_a                   11.4119(3)
_cell_length_b                   12.5448(3)
_cell_length_c                   16.9820(4)
_cell_measurement_reflns_used    9653
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.30
_cell_measurement_theta_min      2.36
_cell_volume                     2111.47(9)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            109141
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.996
_diffrn_reflns_theta_min         1.254
_exptl_absorpt_coefficient_mu    3.926
_exptl_absorpt_correction_T_max  0.568
_exptl_absorpt_correction_T_min  0.255
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.144
_refine_diff_density_max         1.686
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         18586
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0243P)^2^+0.6480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16180
_reflns_number_total             18586
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00006_si_003.cif
_cod_data_source_block           1
_cod_original_cell_volume        2111.46(9)
_cod_database_code               4345910
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.324
_shelx_estimated_absorpt_t_max   0.602
_shelx_res_checksum              47448
_shelx_hkl_checksum              67633
_shelx_fab_checksum              85942