Luminescent metal complexes featuring photophysically innocent boron cluster ligands
Kirlikovali, Kent O.; Axtell, Jonathan C.; Gonzalez, Alejandra; Phung, Alice C.; Khan, Saeed I.; Spokoyny, Alexander M.; Chem. Sci. 7 (2016) 5132–; doi:10.1039/C6SC01146B

data_1543187
_publ_section_title
;
 Luminescent metal complexes featuring photophysically innocent boron
 cluster ligands
;
_journal_issue                   8
_journal_name_full               'Chem. Sci.'
_journal_page_first              5132
_journal_paper_doi               10.1039/C6SC01146B
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C64 H130 B40 N4 O Pt2'
_chemical_formula_weight         1794.29
_chemical_name_systematic
; 
 ? 
;
_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-2013
_audit_update_record
;
2016-01-12 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                112.7010(10)
_cell_angle_beta                 97.7490(10)
_cell_angle_gamma                94.5410(10)
_cell_formula_units_Z            1
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_cell_length_b                   13.1236(14)
_cell_length_c                   16.5110(17)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.60
_cell_measurement_theta_min      2.37
_cell_volume                     2126.6(4)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.902
_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  0.0206
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25618
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.764
_diffrn_reflns_theta_min         1.914
_diffrn_source                   'Sealed Mo X-Ray Tube'
_exptl_absorpt_coefficient_mu    3.329
_exptl_absorpt_correction_T_max  0.26
_exptl_absorpt_correction_T_min  0.17
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       platelet
_exptl_crystal_F_000             906
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_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
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_refine_diff_density_min         -4.053
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     798
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0002P)^2^+12.4122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1023
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8261
_reflns_number_total             9977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc01146b2.cif
_cod_data_source_block           switch-alex1523s_a
_cod_depositor_comments
'Adding full bibliography for 1543183--1543188.cif.'
_cod_database_code               1543187
_shelxl_version_number           2013-4
_shelx_res_checksum              40732