Synthesis and characterization of antimony(V)-oxo corrole complexes
Mondal, Sruti; Garai, Antara; Naik, Pratyush Kumar; Adha, Jogesh Kumar; Kar, Sanjib; Inorganica Chimica Acta 501 (2020) 119300–; doi:10.1016/j.ica.2019.119300

data_1565617
_publ_section_title
;
 Synthesis and characterization of antimony(V)-oxo corrole complexes
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119300
_journal_paper_doi               10.1016/j.ica.2019.119300
_journal_volume                  501
_journal_year                    2020
_chemical_formula_moiety         'C37 H23 N4 Sb'
_chemical_formula_sum            'C37 H23 N4 Sb'
_chemical_formula_weight         645.38
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                76.495(3)
_cell_angle_beta                 79.268(3)
_cell_angle_gamma                84.733(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8994(4)
_cell_length_b                   11.3461(5)
_cell_length_c                   12.0068(5)
_cell_measurement_reflns_used    3909
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.41
_cell_measurement_theta_min      2.59
_cell_volume                     1416.70(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23931
_diffrn_reflns_theta_full        30.24
_diffrn_reflns_theta_max         30.24
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0880P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                5620
_reflns_number_total             8247
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ICA-2020-501-119300.cif
_cod_data_source_block           s_kar_sb_tpc_0m
_cod_original_cell_volume        1416.71(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1565617