Dinuclear Pyridine-4-thiolate-Bridged Rhodium and Iridium Complexes as Ditopic Building Blocks in Molecular Architecture.
Ferrer, Montserrat; Gómez-Bautista, Daniel; Gutiérrez, Albert; Miranda, José R; Orduña-Marco, Guillermo; Oro, Luis A.; Pérez-Torrente, Jesús J; Rossell, Oriol; García-Orduña, Pilar; Lahoz, Fernando J.; Inorganic chemistry 53 (2014) 1699–1711; doi:10.1021/ic402838y

data_4337428
_publ_section_title
;
 Dinuclear Pyridine-4-thiolate-Bridged Rhodium and Iridium Complexes as
 Ditopic Building Blocks in Molecular Architecture.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1699
_journal_page_last               1711
_journal_paper_doi               10.1021/ic402838y
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'C69 H90 N4 Rh6 S4,2(B F4),C H2 Cl2,1.25(C6 H14)'
_chemical_formula_sum            'C76.5 H107.5 B2 Cl2 F8 N4 Rh6 S4'
_chemical_formula_weight         2073.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.516(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.803(4)
_cell_length_b                   16.5686(16)
_cell_length_c                   28.098(3)
_cell_measurement_reflns_used    8887
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.64
_cell_measurement_theta_min      2.43
_cell_volume                     16723(3)
_computing_cell_refinement       'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_data_collection       'SMART in APEX2 (Bruker AXS,2008)'
_computing_data_reduction        'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER SMART APEXII'
_diffrn_measurement_method       'narrow \w frames'
_diffrn_radiation_monochromator  'silicon 111 crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69340
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            50004
_diffrn_reflns_theta_full        22.66
_diffrn_reflns_theta_max         22.66
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS 
 within APEX2 package. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8356
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         2.024
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         11966
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.1028
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3046
_refine_ls_wR_factor_ref         0.3229
_reflns_number_gt                6518
_reflns_number_total             11966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402838y_si_002.cif
_cod_data_source_block           cmpnd_1a2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C76.50 H107.50 B2 Cl2 F8 N4 Rh6 S4'
_cod_database_code               4337428