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_1543186
_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_moiety         'C22 H44 B20 N2 Pt, 2(C5 H10 O)'
_chemical_formula_sum            'C32 H64 B20 N2 O2 Pt'
_chemical_formula_weight         920.14
_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-2014/6
_audit_update_record
;
2016-01-12 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                63.9504(12)
_cell_angle_beta                 79.9962(13)
_cell_angle_gamma                76.7773(13)
_cell_formula_units_Z            2
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_cell_length_b                   14.3611(12)
_cell_length_c                   15.6014(13)
_cell_measurement_reflns_used    9183
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.80
_cell_measurement_theta_min      2.23
_cell_volume                     2105.1(3)
_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-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.905
_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  0.0164
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34860
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.980
_diffrn_reflns_theta_min         1.657
_diffrn_source                   'Sealed Mo X-Ray Tube'
_exptl_absorpt_coefficient_mu    3.367
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.150
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_refine_diff_density_rms         0.075
_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_reflns         12137
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0158
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+1.0610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0395
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11590
_reflns_number_total             12137
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc01146b2.cif
_cod_data_source_block           mo_alex1526lts
_cod_depositor_comments
'Adding full bibliography for 1543183--1543188.cif.'
_cod_database_code               1543186
_shelx_estimated_absorpt_t_min   0.552
_shelx_estimated_absorpt_t_max   0.729
_shelxl_version_number           2014/6
_shelx_res_checksum              94009