Mono- and diboron corroles: factors controlling stoichiometry and hydrolytic reactivity.
Albrett, Amelia M.; Thomas, Kolle E.; Maslek, Stefanie; Młodzianowska, Anna; Conradie, Jeanet; Beavers, Christine M.; Ghosh, Abhik; Brothers, Penelope J.; Inorganic chemistry 53 (2014) 5486–5493; doi:10.1021/ic500114k

data_4337996
_publ_section_title
;
 Mono- and diboron corroles: factors controlling stoichiometry and
 hydrolytic reactivity.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5486
_journal_page_last               5493
_journal_paper_doi               10.1021/ic500114k
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
;
C37 H12 B2 Br8 F7 N4, C8 H19 N, C H2 Cl2 
;
_chemical_formula_sum            'C46 H33 B2 Br8 Cl2 F7 N5'
_chemical_formula_weight         1520.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.850(3)
_cell_angle_beta                 79.514(3)
_cell_angle_gamma                72.240(3)
_cell_formula_units_Z            2
_cell_length_a                   10.016(2)
_cell_length_b                   11.514(2)
_cell_length_c                   23.409(5)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.5
_cell_measurement_theta_min      2.93
_cell_volume                     2527.6(9)
_computing_cell_refinement       'SAINT V7.68A (Bruker, 2010)'
_computing_data_collection       'Apex2 v2010.3 (Bruker, 2010)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
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_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  silicon(111)
_diffrn_radiation_source         'Advanced Light Source Beamline 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            36643
_diffrn_reflns_theta_full        33.63
_diffrn_reflns_theta_max         33.63
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    8.041
_exptl_absorpt_correction_T_max  0.7392
_exptl_absorpt_correction_T_min  0.2707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0644
_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^)+(0.0660P)^2^+15.8705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic500114k_si_002.cif
_cod_data_source_block           cb205
_cod_depositor_comments          'Adding full bibliography for 4337996.cif.'
_cod_original_cell_volume        2527.5(9)
_cod_database_code               4337996