Rhodium(i), rhodium(iii) and iridium(iii) carbaporphyrins.
Adiraju, Venkata A. K.; Ferrence, Gregory M.; Lash, Timothy D.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13691–13694; doi:10.1039/c6dt03093a

data_7040265
_publ_section_title
;
 Rhodium(i), rhodium(iii) and iridium(iii) carbaporphyrins.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13691
_journal_page_last               13694
_journal_paper_doi               10.1039/c6dt03093a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C37 H36 N3 O2 Rh'
_chemical_formula_sum            'C37 H36 N3 O2 Rh'
_chemical_formula_weight         657.6
_chemical_name_systematic
'dicarbonyl-(8,12,13,17-tetraethyl-21,24-dihydro-7,18-dimethyl-21-carbabenzo(b)porphyrinato)-rhodium(i) chloroform solvate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2016-08-05T11:36:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-08-06 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                104.215(3)
_cell_angle_beta                 96.743(3)
_cell_angle_gamma                106.479(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7176(8)
_cell_length_b                   12.3793(8)
_cell_length_c                   13.4720(9)
_cell_measurement_reflns_used    9646
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.02
_cell_measurement_theta_min      2.67
_cell_volume                     1779.4(2)
_computing_cell_refinement       'APEX2 & SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details
;
A total of 3672 frames were collected.  
The total exposure time was 5.10 hours.
;
_diffrn_measurement_device_type  'Bruker APEX-II CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            71454
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.284
_diffrn_reflns_theta_min         1.592
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2014.7-1 (Bruker, 2014)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     398
_refine_ls_number_reflns         11961
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+0.7528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                11047
_reflns_number_total             11961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03093a2.cif
_cod_data_source_block           compound9
_cod_depositor_comments
'Adding full bibliography for 7040265--7040267.cif.'
_cod_database_code               7040265
_shelx_estimated_absorpt_t_min   0.677
_shelx_estimated_absorpt_t_max   0.94
_shelx_res_checksum              78550
_shelx_fab_checksum              12694