Hemilabile and Bimetallic Coordination in Rh and Ir Complexes of NCN Pincer Ligands.
Mancano, Giulia; Page, Michael J.; Bhadbhade, Mohan; Messerle, Barbara A.; Inorganic chemistry 53 (2014) 10159–10170; doi:10.1021/ic501158x

data_4341144
_publ_section_title
;
 Hemilabile and Bimetallic Coordination in Rh and Ir Complexes of NCN
 Pincer Ligands.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10159
_journal_page_last               10170
_journal_paper_doi               10.1021/ic501158x
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'C24 H24 N12 O2 Rh2, 2(C24 H20 B), 1.25(C3 H6 O)'
_chemical_formula_sum            'C75.75 H71.5 B2 N12 O3.25 Rh2'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_cell_volume                     7626.3(4)
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_computing_data_collection       '<i>APEX2 </i>(Bruker, 2007)'
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    '<i>SHELXS-97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker kappa APEXII CCD Diffractometer'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_max         25.000
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_exptl_absorpt_coefficient_mu    0.485
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       'square plates'
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1553
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_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^)+(0.0878P)^2^+1.2683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                6866
_reflns_number_total             13379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501158x_si_001.cif
_cod_data_source_block           15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4341139--4341144.cif.
;
_cod_original_formula_sum        'C75.75 H71.50 B2 N12 O3.25 Rh2'
_cod_database_code               4341144
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.968
_shelxl_version_number           2014-3
_shelx_res_checksum              60746
_shelx_hkl_checksum              58573