Halide-Bridged Binuclear HX-Splitting Catalysts.
Powers, David C.; Hwang, Seung Jun; Zheng, Shao-Liang; Nocera, Daniel G.; Inorganic chemistry 53 (2014) 9122–9128; doi:10.1021/ic501136m

data_4340876
_publ_section_title
;
 Halide-Bridged Binuclear HX-Splitting Catalysts.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9122
_journal_page_last               9128
_journal_paper_doi               10.1021/ic501136m
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C32 H35 Br3 F25 N3 O8 P4 Rh2'
_chemical_formula_weight         1634.06
_chemical_name_common            Rh2Br3H(tfepma)2(4-F-C6H4NC)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.8007(12)
_cell_angle_beta                 88.9909(14)
_cell_angle_gamma                70.7741(12)
_cell_formula_units_Z            2
_cell_length_a                   11.3409(8)
_cell_length_b                   15.5160(12)
_cell_length_c                   16.3655(13)
_cell_measurement_reflns_used    29886
_cell_measurement_temperature    15(2)
_cell_measurement_theta_max      14.248
_cell_measurement_theta_min      2.388
_cell_volume                     2587.4(3)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      15(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Si 1 1 1'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29464
_diffrn_reflns_theta_full        14.29
_diffrn_reflns_theta_max         14.29
_diffrn_reflns_theta_min         0.76
_exptl_absorpt_coefficient_mu    1.717
_exptl_absorpt_correction_T_max  0.9665
_exptl_absorpt_correction_T_min  0.9191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.887
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         8739
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+9.9682P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                7443
_reflns_number_total             8739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501136m_si_002.cif
_cod_data_source_block           Rh2Br3H(tfepma)2(4-F-C6H4NC)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 4340872--4340876.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340876