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_4345912
_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         'C62 H46 Ag2 N6 P2 Pt2, C H2 Cl2'
_chemical_formula_sum            'C63 H48 Ag2 Cl2 N6 P2 Pt2'
_chemical_formula_weight         1627.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.100(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2122(5)
_cell_length_b                   19.3491(10)
_cell_length_c                   17.0238(9)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      37.25
_cell_measurement_theta_min      2.40
_cell_volume                     3030.0(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33414
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.396
_exptl_absorpt_coefficient_mu    5.424
_exptl_absorpt_correction_T_max  0.310
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.703
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.216
_refine_diff_density_max         1.692
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6598
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0414P)^2^+6.2856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6124
_reflns_number_total             6598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00006_si_003.cif
_cod_data_source_block           3a
_cod_database_code               4345912
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.115
_shelx_estimated_absorpt_t_max   0.387
_shelx_res_checksum              63695
_shelx_hkl_checksum              88298