The first bis-Rh(i) metal complex of N-confused porphyrin
Srinivasan, Alagar; Furuta, Hiroyuki; Osuka, Atsuhiro; Chemical Communications  (2001) 1666–; doi:10.1039/b104004a

data_7115045
_publ_section_title
;
 The first bis-Rh(i) metal complex of N-confused porphyrin
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1666
_journal_paper_doi               10.1039/b104004a
_journal_year                    2001
_chemical_formula_sum            'C48.5 H31 Cl2 N4 O4.5 Rh2'
_chemical_formula_weight         1018.52
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             19101-06-19
_audit_creation_method           'by teXsan for Windows v1.0'
_audit_update_record
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?
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_cell_angle_alpha                90
_cell_angle_beta                 111.3050(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.0381(3)
_cell_length_b                   31.4290(5)
_cell_length_c                   17.1686(3)
_cell_measurement_reflns_used    51987
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.3
_cell_volume                     9068.0(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
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SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       RAXIS-RAPID
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_diffrn_orient_matrix_UB_12      0.01683
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_diffrn_orient_matrix_UB_21      0.03196
_diffrn_orient_matrix_UB_22      0.02627
_diffrn_orient_matrix_UB_23      0.00212
_diffrn_orient_matrix_UB_31      -0.00082
_diffrn_orient_matrix_UB_32      -0.00626
_diffrn_orient_matrix_UB_33      -0.05742
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03440
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10611
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4080.00
_exptl_crystal_size_max          0.90
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_refine_diff_density_max         2.33
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     unit
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_refine_ls_wR_factor_all         0.0720
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_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b104004a.txt
_cod_data_source_block           '_Rh2-NCTPP'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        9068.0(2)
_cod_original_sg_symbol_H-M      'C 2/c  '
_cod_original_formula_sum        'C48.50 H31 Cl2 N4 O4.50 Rh2 '
_cod_database_code               7115045