Modulation of axial coordination in N-confused porphyrin‒antimony(V) dibromide complex by proton stimulus
Liu, Jia-Cheng; Ishizuka, Tomoya; Osuka, Atsuhiro; Furuta, Hiroyuki; Chemical Communications (Cambridge, United Kingdom)  (2003) 1908–1909; doi:10.1039/b301539b

data_7113507
_publ_section_title
;
 Modulation of axial coordination in N-confused porphyrin--antimony(V)
 dibromide complex by proton stimulus
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   15
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1908
_journal_page_last               1909
_journal_paper_doi               10.1039/b301539b
_journal_year                    2003
_chemical_formula_moiety         'C45.50 H29.50 Br5 Cl4.50 N4 Sb '
_chemical_formula_sum            'C45.5 H29.5 Br5 Cl4.5 N4 Sb'
_chemical_formula_weight         1313.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.0793(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.5586(3)
_cell_length_b                   17.5209(3)
_cell_length_c                   22.9152(4)
_cell_measurement_reflns_used    113471
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.2
_cell_volume                     9057.2(3)
_computing_data_reduction        CrystalStructure
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9938
_diffrn_measured_fraction_theta_max 0.9938
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            79395
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    5.337
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.75
_refine_diff_density_min         -2.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1080
_refine_ls_number_reflns         13346
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                13346
_reflns_number_total             20581
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_duplicate_entry             7103796
_cod_data_source_file            b301539b.txt
_cod_data_source_block           TPP-SbBr2-Br3
_cod_original_formula_sum        'C45.50 H29.50 Br5 Cl4.50 N4 Sb '
_cod_database_code               7113507