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_1543183
_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         'C30 H44 B20 Ni P2'
_chemical_formula_sum            'C30 H44 B20 Ni P2'
_chemical_formula_weight         741.50
_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-2014
_audit_update_record
;
2016-01-12 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                100.653(2)
_cell_angle_beta                 107.431(2)
_cell_angle_gamma                110.833(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2679(14)
_cell_length_b                   13.3101(17)
_cell_length_c                   15.2998(19)
_cell_measurement_reflns_used    8536
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      2.62
_cell_volume                     1933.8(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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.937
_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  0.0353
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34068
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.900
_diffrn_reflns_theta_min         1.476
_diffrn_source                   'Sealed X-Ray Tube'
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.390
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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_reflns         11464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0434P)^2^+0.4142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8382
_reflns_number_total             11464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc01146b2.cif
_cod_data_source_block           alex1505s
_cod_depositor_comments
'Adding full bibliography for 1543183--1543188.cif.'
_cod_database_code               1543183
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.898
_shelxl_version_number           2014-3
_shelx_res_checksum              39896