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_4319828
_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         'C60 H79 I N5 Rh'
_chemical_formula_sum            'C60 H79 I N5 Rh'
_chemical_formula_weight         1100.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.830(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3158(13)
_cell_length_b                   26.431(2)
_cell_length_c                   12.7523(10)
_cell_measurement_reflns_used    19432
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.32
_cell_measurement_theta_min      2.98
_cell_volume                     5401.4(7)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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     0.6884
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29666
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.9378
_exptl_absorpt_correction_type   multiscans
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.389
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         10449
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          2.656
_refine_ls_shift/su_mean         0.055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+24.8731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                7735
_reflns_number_total             10449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0011314_4.cif
_cod_data_source_block           js9941
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        5401.5(8)
_cod_database_code               4319828