β-Nitro-5,10,15-tritolylcorroles
Manuela Stefanelli; Giuseppe Pomarico; Luca Tortora; Sara Nardis; Frank R. Fronczek; Gregory T. McCandless; Kevin M. Smith; Machima Manowong; Yuanyuan Fang; Ping Chen; Karl M. Kadish; Angela Rosa; Giampaolo Ricciardi; Roberto Paolesse; Inorganic Chemistry 51 (2012) 6928–6942; doi:10.1021/ic3007926

data_4329553
_publ_section_title
;
 \b-Nitro-5,10,15-tritolylcorroles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6928
_journal_page_last               6942
_journal_paper_doi               10.1021/ic3007926
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         '2(C58 H42 Co N6 O4 P), C H2 Cl2'
_chemical_formula_sum            'C117 H86 Cl2 Co2 N12 O8 P2'
_chemical_formula_weight         2038.68
_chemical_name_common            3,12-(NO2)2TTCorrCoPPh3
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-02-23 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.212(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.225(3)
_cell_length_b                   9.2487(14)
_cell_length_c                   29.294(4)
_cell_measurement_reflns_used    5596
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      64.27
_cell_measurement_theta_min      3.13
_cell_volume                     4764.7(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type
;
Bruker Kappa Apex-II CCD area detector diffractometer (with an Oxford
Cryosystems cryostream cooler)
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19491
_diffrn_reflns_theta_full        64.93
_diffrn_reflns_theta_max         64.93
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    4.119
_exptl_absorpt_correction_T_max  0.8526
_exptl_absorpt_correction_T_min  0.4930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       blade
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.707
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         7795
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1024P)^2^+3.6749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                6277
_reflns_number_total             7795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3007926_si_003.cif
_cod_data_source_block           roberto49,GP3Sept11
_cod_original_cell_volume        4764.8(13)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4329553