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_4329552
_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         'C58 H42 Co N6 O4 P, 0.81(C H Cl3)'
_chemical_formula_sum            'C58.81 H42.81 Cl2.44 Co N6 O4 P'
_chemical_formula_weight         1073.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   37.190(3)
_cell_length_b                   37.996(6)
_cell_length_c                   13.8041(10)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.4
_cell_volume                     19506(4)
_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  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36267
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.6948
_exptl_absorpt_correction_T_min  0.6214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       needle
_exptl_crystal_F_000             8850
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
The 760 electrons per cell removed by SQUEEZE correspond to 13 CHCl~3~
molecules per unit cell or 0.81 per Co complex. The disordered solvent
is included in the formula, FW, density, etc., but is not in the model.
;
_refine_diff_density_max         3.082
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack (1983) '
_refine_ls_abs_structure_Flack   0.022(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         12276
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0594
_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^)+(0.1098P)^2^+3.5684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                10933
_reflns_number_total             12276
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic3007926_si_002.cif
_cod_data_source_block           GP2-Sept11
_cod_database_code               4329552