Synthesis and dynamic structure of multinuclear Rh complexes of porphyrinoids.
Setsune, Jun-ichiro; Toda, Masayuki; Yoshida, Takafumi; Chemical communications (Cambridge, England)  (2008) 1425–1427; doi:10.1039/b717022j

data_7102976
_publ_section_title
;
 Synthesis and dynamic structure of multinuclear Rh complexes of
 porphyrinoids.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1425
_journal_page_last               1427
_journal_paper_doi               10.1039/b717022j
_journal_year                    2008
_chemical_formula_moiety         'C93 H87 N6 O6 Rh3'
_chemical_formula_sum            'C97 H94 Cl3 N6 O7 Rh3'
_chemical_formula_weight         1870.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.9440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3920(6)
_cell_length_b                   31.0783(17)
_cell_length_c                   14.7868(8)
_cell_measurement_reflns_used    16929
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.243
_cell_measurement_theta_min      2.452
_cell_volume                     4489.2(4)
_computing_cell_refinement       'Bruker SAINT+ ver.6.45'
_computing_data_collection       'Bruker SAINT+ ver.6.45'
_computing_data_reduction        'Bruker SAINT+ ver.6.45'
_computing_molecular_graphics    'Bruker XSHELL ver. 4.02'
_computing_publication_material  'Bruker SHELXTL ver.6.14'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.630
_diffrn_measured_fraction_theta_max 0.630
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scanes'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16261
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1059
_refine_ls_number_reflns         16261
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                14714
_reflns_number_total             16261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717022j.txt
_cod_data_source_block           '[Rh(CO)2]3-rosarin(4)'
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7102976