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_4319825
_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         'C121 H158 I2 N10 Rh2, C H2 Cl2'
_chemical_formula_sum            'C122 H160 Cl2 I2 N10 Rh2'
_chemical_formula_weight         2297.12
_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                67.709(5)
_cell_angle_beta                 81.345(5)
_cell_angle_gamma                79.304(5)
_cell_formula_units_Z            2
_cell_length_a                   15.1665(9)
_cell_length_b                   18.7297(11)
_cell_length_c                   21.7848(12)
_cell_measurement_reflns_used    30787
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.08
_cell_measurement_theta_min      3.05
_cell_volume                     5604.5(6)
_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      150(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.880
_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     0.69230
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            56372
_diffrn_reflns_theta_full        29.43
_diffrn_reflns_theta_max         29.43
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.9455
_exptl_absorpt_correction_T_min  0.8950
_exptl_absorpt_correction_type   multiscans
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.127
_refine_diff_density_min         -2.320
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         29549
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.456
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1237P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2013
_reflns_number_gt                18699
_reflns_number_total             29549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0011314_1.cif
_cod_data_source_block           js0005
_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_database_code               4319825