Synthesis, Structure, and Modeling of a Cyclic Rhodium(III) Porphyrin Dimer with an Encapsulated 4,4'-Bipyridine Ligand
Hee-Joon Kim; James E. Redman; Moshe Nakash; Neil Feeder; Simon J. Teat; Jeremy K. M. Sanders; Inorganic Chemistry 38 (1999) 5178–5183; doi:10.1021/ic990593i

data_4322359
_publ_section_title
;
 Synthesis, Structure, and Modeling of a Cyclic Rhodium(III) Porphyrin
 Dimer with an Encapsulated 4,4'-Bipyridine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5178
_journal_page_last               5183
_journal_paper_doi               10.1021/ic990593i
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'C61 H79 N4 Rh'
_chemical_formula_sum            'C61 H79 N4 Rh'
_chemical_formula_weight         971.19
_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                97.580(10)
_cell_angle_beta                 107.461(10)
_cell_angle_gamma                71.330(10)
_cell_formula_units_Z            2
_cell_length_a                   14.963(2)
_cell_length_b                   19.046(2)
_cell_length_c                   10.191(2)
_cell_measurement_temperature    180(2)
_cell_volume                     2622.6(7)
_computing_cell_refinement       'R-AXIS Process'
_computing_data_collection       'R-AXIS Control'
_computing_data_reduction        'R-AXIS Process'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.850
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'R-AXIS IIc'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_sigmaI/netI    0.1070
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12194
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0282(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8123
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.560
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0986P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1736
_reflns_number_gt                6023
_reflns_number_total             8123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990593i_4.cif
_cod_data_source_block           js9906
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0986P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0986P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322359