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_1543188
_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         'C12 H38 B20'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 97.582(4)
_cell_angle_gamma                90
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_cell_length_a                   7.2892(4)
_cell_length_b                   17.2701(11)
_cell_length_c                   9.6250(6)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.73
_cell_measurement_theta_min      5.12
_cell_volume                     1201.05(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9864
_diffrn_reflns_point_group_measured_fraction_full 0.988
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_diffrn_source                   'I\mS micro--focus source'
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_exptl_crystal_colour            colorless
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0537
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0821P)^2^+0.5513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2056
_reflns_number_total             2217
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc01146b2.cif
_cod_data_source_block           alex1520s
_cod_depositor_comments
;
Adding full bibliography for 1543183--1543188.cif.

2019-04-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C24 H76 B40'
_cod_original_formula_weight         797.24
_cod_original_formula_moiety         'C24 H76 B40'
_cod_original_formula_units_Z            1
_cod_database_code               1543188
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.938
_shelxl_version_number           2014/6
_shelx_res_checksum              27996