Construction of iridium and rhodium cyclometalated macrocycles based on p-carborane and N,N'-donor bridging ligands.
Shen, Xu-Yu; Zhang, Long; Lin, Yue-Jian; Jin, Guo-Xin; Dalton transactions (Cambridge, England : 2003) 43 (2014) 17200–17208; doi:10.1039/c4dt02495h

data_7032650
_publ_section_title
;
 Construction of iridium and rhodium cyclometalated macrocycles based on
 p-carborane and N,N'-donor bridging ligands.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17200
_journal_page_last               17208
_journal_paper_doi               10.1039/c4dt02495h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C92 H112 B20 N8 O8 Rh4, 4(C F3 S O3), 2(C H4 O)'
_chemical_formula_sum            'C100 H128 B20 F12 N8 O24 Rh4 S4'
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_cell_length_c                   17.367(4)
_cell_measurement_temperature    173(2)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_point_group_measured_fraction_max 0.987
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_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.236
_exptl_absorpt_coefficient_mu    0.635
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_refine_diff_density_min         -1.212
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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         12844
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_refine_ls_restrained_S_all      0.978
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_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1819P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                5920
_reflns_number_total             12844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02495h1.cif
_cod_data_source_block           5b
_cod_depositor_comments
'Adding full bibliography for 7032645--7032650.cif.'
_cod_original_cell_volume        3307.3(12)
_cod_database_code               7032650
_shelx_estimated_absorpt_t_min   0.911
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_shelx_res_checksum              82384