Synthesis, characterization and electrochemistry of rhodium(iii) complexes of meso-substituted [14]tribenzotriphyrin(2.1.1)
Xue, Zhaoli; Wang, Yemei; Mack, John; Mkhize, Scebi; Nyokong, Tebello; Fang, Yuanyuan; Ou, Zhongping; Kadish, Karl M.; RSC Adv. 6 (2016) 41919–; doi:10.1039/C6RA03028A

data_7225027
_publ_section_title
;
 Synthesis, characterization and electrochemistry of rhodium(iii)
 complexes of meso-substituted [14]tribenzotriphyrin(2.1.1)
;
_journal_issue                   48
_journal_name_full               'RSC Adv.'
_journal_page_first              41919
_journal_paper_doi               10.1039/C6RA03028A
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C108 H72 Cl4 N8 O Rh2,6(C2 H3 N), H2 O'
_chemical_formula_sum            'C120 H92 Cl4 N14 O2 Rh2'
_chemical_formula_weight         2109.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-05 deposited with the CCDC.
2016-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                92.88(3)
_cell_angle_beta                 101.13(3)
_cell_angle_gamma                109.11(3)
_cell_formula_units_Z            1
_cell_length_a                   12.499(3)
_cell_length_b                   14.522(3)
_cell_length_c                   14.653(3)
_cell_measurement_reflns_used    8510
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.8328
_cell_measurement_theta_min      2.5073
_cell_volume                     2447.3(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.1589
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17564
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.006
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084.0
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8487
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0409P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5945
_reflns_number_total             8610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra03028a2.cif
_cod_data_source_block           Rh-TriP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               7225027
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.951
_shelx_res_checksum              92574
_solvent_exptl_crystal_recrystallization_method dichloromethane