Coordination Chemistry of Rh(III) Porphyrins: Complexes with Hydrazine, Disulfide, and Diselenide Bridging Ligands
James E. Redman; Neil Feeder; Simon J. Teat; Jeremy K. M. Sanders; Inorganic Chemistry 40 (2001) 3217–3221; doi:10.1021/ic0011314

data_4319826
_publ_contact_author
;
  Jeremy K. M. Sanders
  University Chemical Laboratory
  University of Cambridge
  Lensfield Road
  Cambridge, CB2 1EW
  UK
;
_publ_contact_author_email       jkms@cam.ac.uk
_publ_contact_author_fax         44(1223)336017
_publ_contact_author_phone       44(1223)336411
_publ_section_title
;
 Coordination Chemistry of Rh(III) Porphyrins: Complexes with Hydrazine,
 Disulfide, and Diselenide Bridging Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3217
_journal_page_last               3221
_journal_paper_doi               10.1021/ic0011314
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C122 H160 I2 N10 Rh2, C H2 Cl2'
_chemical_formula_sum            'C123 H162 Cl2 I2 N10 Rh2'
_chemical_formula_weight         2311.15
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.943(5)
_cell_angle_beta                 83.689(5)
_cell_angle_gamma                81.358(5)
_cell_formula_units_Z            2
_cell_length_a                   15.231(2)
_cell_length_b                   18.438(3)
_cell_length_c                   22.377(3)
_cell_measurement_reflns_used    37861
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      3.01
_cell_volume                     5664.9(14)
_computing_cell_refinement       'LSCELL (CLEGG, 1997)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XP (Sheldrick, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'Thin slice, \w-scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS, Station 9.8'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6923
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43952
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.9635
_exptl_absorpt_correction_T_min  0.8349
_exptl_absorpt_correction_type   multiscans
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.290
_refine_diff_density_min         -4.738
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         21262
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.1816
_refine_ls_R_factor_gt           0.1544
_refine_ls_shift/su_max          2.693
_refine_ls_shift/su_mean         0.078
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+247.0459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3393
_refine_ls_wR_factor_ref         0.3509
_reflns_number_gt                15843
_reflns_number_total             21262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0011314_2.cif
_cod_data_source_block           js0014
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5664.8(14)
_cod_database_code               4319826