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_4322356
_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         'C138 H156 I2 N10 Rh2, 2(C H Cl3)'
_chemical_formula_sum            'C140 H158 Cl6 I2 N10 Rh2'
_chemical_formula_weight         2653.08
_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                63.730(10)
_cell_angle_beta                 69.640(10)
_cell_angle_gamma                63.230(10)
_cell_formula_units_Z            1
_cell_length_a                   15.043(2)
_cell_length_b                   16.146(2)
_cell_length_c                   16.596(2)
_cell_measurement_reflns_used    10537
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.99
_cell_volume                     3171.1(8)
_computing_cell_refinement       'LSCELL, (Clegg, 1997)'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6917
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.1412
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15546
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_correction_T_min  0.9130
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1366
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.388
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         10785
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.1572
_refine_ls_R_factor_gt           0.0934
_refine_ls_shift/su_max          5.839
_refine_ls_shift/su_mean         0.083
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2384
_reflns_number_gt                6578
_reflns_number_total             10785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990593i_1.cif
_cod_data_source_block           js9812
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^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^)+(0.1000P)^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_original_cell_volume        3171.1(7)
_cod_database_code               4322356