Postsynthetic Systematic Electronic Tuning of Organoplatinum Photosensitizers via Secondary Coordination Sphere Interactions
Na, Hanah; Maity, Ayan; Teets, Thomas S.; Organometallics 35 (2016) 2267–; doi:10.1021/acs.organomet.6b00332

data_4086613
_publ_section_title
;
 Postsynthetic Systematic Electronic Tuning of Organoplatinum
 Photosensitizers via Secondary Coordination Sphere Interactions
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              2267
_journal_paper_doi               10.1021/acs.organomet.6b00332
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C62 H20 B2 Cl4 F30 N4 Pt'
_chemical_formula_weight         1749.33
_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                99.959(3)
_cell_angle_beta                 97.774(3)
_cell_angle_gamma                94.869(3)
_cell_formula_units_Z            2
_cell_length_a                   13.706(3)
_cell_length_b                   13.825(3)
_cell_length_c                   16.679(4)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      2.34
_cell_volume                     3065.2(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17692
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.254
_exptl_absorpt_coefficient_mu    2.602
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.656
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         12322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0387P)^2^+1.8232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11646
_reflns_number_total             12322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00332_si_002.cif
_cod_data_source_block           1-(BArF3)2
_cod_original_cell_volume        3065.0(12)
_cod_database_code               4086613
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.339
_shelx_estimated_absorpt_t_max   0.509
_shelx_res_checksum              60382
_shelx_hkl_checksum              90047