Chloro and hydroxo forms of a boron(III) subtriazaporphyrin macrocycle.
Stork, Jay R.; Brewer, Jeffrey J.; Fukuda, Takamitsu; Fitzgerald, Jeffrey P.; Yee, Gordon T.; Nazarenko, Alexander Y.; Kobayashi, Nagao; Durfee, William S.; Inorganic chemistry 45 (2006) 6148–6151; doi:10.1021/ic051093u

data_4350112
_publ_section_title
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 Chloro and hydroxo forms of a boron(III) subtriazaporphyrin macrocycle.
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_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6148
_journal_page_last               6151
_journal_paper_doi               10.1021/ic051093u
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C24 H31 B N6 O'
_chemical_formula_sum            'C24 H31 B N6 O'
_chemical_formula_weight         430.36
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.780(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.859(4)
_cell_length_b                   10.915(4)
_cell_length_c                   16.933(6)
_cell_measurement_reflns_used    7904
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2371.5(14)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 1.8028
_diffrn_measured_fraction_theta_max 1.8028
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22151
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     577
_refine_ls_number_reflns         5761
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.0647
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                5761
_reflns_number_total             8427
_reflns_threshold_expression     F^2^>4.0\s(F^2^)
_cod_data_source_file            ic051093usi20050701_125800.cif
_cod_data_source_block           subTAP(OH)
_cod_depositor_comments
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2020-05-25
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         860.72
_cod_original_formula_moiety         'C48 H62 B2 N12 O2 '
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2371(1)
_cod_original_formula_sum        'C48 H62 B2 N12 O2 '
_cod_database_code               4350112