Superimposed saddle and ruffled distortions of the porphyrin in iodo(pyridine-<i>N</i>)(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)rhodium(III) toluene solvate
Jameson, Geoffrey B.; Collman, James P.; Boulatov, Roman; Acta Crystallographica Section C 57 (2001) 406–408; doi:10.1107/S0108270101001536

data_2011868
_publ_section_title
;Superimposed saddle and ruffled distortions of the porphyrin in
 iodo(pyridine-<i>N</i>)(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)rhodium(III)
 toluene solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              406
_journal_page_last               408
_journal_paper_doi               10.1107/S0108270101001536
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Rh (C44 H28 N4) (C5 H5 N) I] , C7 H8'
_chemical_formula_moiety         'C49 H33 I N5 Rh , C7 H8'
_chemical_formula_sum            'C56 H41 I N5 Rh'
_chemical_formula_weight         1013.75
_chemical_name_systematic
;
iodo(pyridine-N)(5,10,15,20-tetraphenylporphyrinato-\k^4^N)rhodium(III)
toluene solvate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 100.5600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3463(3)
_cell_length_b                   23.46000(10)
_cell_length_c                   14.5584(3)
_cell_measurement_reflns_used    5069
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      1.43
_cell_volume                     4481.09(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995b)'
_computing_data_reduction        'SAINT (Siemens, 1995b)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measured_fraction_theta_full .990
_diffrn_measured_fraction_theta_max .990
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .099
_diffrn_reflns_av_sigmaI/netI    .115
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20724
_diffrn_reflns_theta_full        24.70
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  .97
_exptl_absorpt_correction_T_min  .82
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'[SADABS (Sheldrick, 1996) and XPREP in SHELXTL (Siemens, 1995)]'
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .07
_refine_diff_density_max         .64
_refine_diff_density_min         -.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7556
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          .134
_refine_ls_R_factor_gt           .070
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0107P)^2^+27.4982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .126
_reflns_number_gt                4849
_reflns_number_total             7556
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1606.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4481.1(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011868
_cod_database_fobs_code          2011868