Rh(III) Porphyrins as Building Blocks for Porphyrin Coordination Arrays: From Dimers to Heterometallic Undecamers
James E. Redman; Neil Feeder; Simon J. Teat; Jeremy K. M. Sanders; Inorganic Chemistry 40 (2001) 2486–2499; doi:10.1021/ic001038f

data_4319661
_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
;
 Rh(III) Porphyrins as Building Blocks for Porphyrin Coordination Arrays:
 From Dimers to Heterometallic Undecamers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2486
_journal_page_last               2499
_journal_paper_doi               10.1021/ic001038f
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C60 H76 N4 I Rh, 2(C2 H3 N)'
_chemical_formula_sum            'C64 H82 I N6 Rh'
_chemical_formula_weight         1165.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.673(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.6530(10)
_cell_length_b                   23.1722(17)
_cell_length_c                   34.574(3)
_cell_measurement_reflns_used    33288
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.16
_cell_measurement_theta_min      2.99
_cell_volume                     11659.8(16)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            47395
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.9829
_exptl_absorpt_correction_T_min  0.9184
_exptl_absorpt_correction_type   multiscans
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4848
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.771
_refine_diff_density_min         -3.303
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         15160
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.1219
_refine_ls_shift/su_max          5.901
_refine_ls_shift/su_mean         0.240
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0795P)^2^+379.0435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2761
_refine_ls_wR_factor_ref         0.2892
_reflns_number_gt                10611
_reflns_number_total             15160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001038f_03.cif
_cod_data_source_block           js0008
_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        11659.8(14)
_cod_database_code               4319661