Single-boron complexes of N-confused and N-fused porphyrins.
Młodzianowska, Anna; Latos-Grazyński, Lechosław; Szterenberg, Ludmiła; Stepień, Marcin; Inorganic chemistry 46 (2007) 6950–6957; doi:10.1021/ic700647v

data_4339936
_publ_section_title
;
 Single-boron complexes of N-confused and N-fused porphyrins.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6950
_journal_page_last               6957
_journal_paper_doi               10.1021/ic700647v
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C54 H40 B N4, Cl, 2.52(C H2 Cl2) '
_chemical_formula_sum            'C56.53 H45.06 B Cl6.06 N4'
_chemical_formula_weight         1006.02
_chemical_name_systematic        'sigma-Phenyl N-fused porphyrin chloride'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.11(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.776(6)
_cell_length_b                   15.697(5)
_cell_length_c                   17.961(6)
_cell_measurement_temperature    100(2)
_cell_volume                     4934(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type
'Xcalibur PX kappa-geometry diffractometer with CCD Onyx camera'
_diffrn_measurement_method       '\w and \f i.e. omega and phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44711
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         76.49
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    3.540
_exptl_absorpt_correction_T_max  0.6968
_exptl_absorpt_correction_T_min  0.5683
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Oxford Diffraction Poland, CCD Data Reduction GUI
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2081
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.522
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9553
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1286P)^2^+0.4003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2002
_reflns_number_gt                6402
_reflns_number_total             9553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700647v-file002.cif
_cod_data_source_block           amladc2
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4339936