Versatile bonding and coordination modes of ditriazolylidene ligands in rhodium(iii) and iridium(iii) complexes.
Farrell, Kevin; Müller-Bunz, Helge; Albrecht, Martin; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15859–15871; doi:10.1039/c6dt01760f

data_7039482
_publ_section_title
;
 Versatile bonding and coordination modes of ditriazolylidene ligands in
 rhodium(iii) and iridium(iii) complexes.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15859
_journal_page_last               15871
_journal_paper_doi               10.1039/c6dt01760f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C23 H37 Cl N6 Rh, 0.21 (B F4), 0.79 (Cl), 0.24 (H2 O)'
_chemical_formula_sum            'C23 H37.48 B0.21 Cl1.79 F0.84 N6 O0.24 Rh'
_chemical_formula_weight         586.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-03 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.342(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   17.4666(7)
_cell_length_c                   15.7881(6)
_cell_measurement_reflns_used    9618
_cell_measurement_temperature    100(2)
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; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.993
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_diffrn_reflns_limit_h_min       -11
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; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_exptl_crystal_colour            'clear orange'
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1213.4
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2270
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_exptl_crystal_size_min          0.0296
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_refine_diff_density_rms         0.075
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_refine_ls_number_reflns         5534
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_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+2.4195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                4936
_reflns_number_total             5534
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6dt01760f2.cif
_cod_data_source_block           alb389_7
_cod_depositor_comments
'Adding full bibliography for 7039479--7039482.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7039482