Process for the synthesis of symmetric and unsymmetric oxygen bridged dimers of boron subphthalocyanines (μ-oxo-(BsubPc)2s).
Dang, Jeremy D.; Fulford, Mabel V.; Kamino, Brett A.; Paton, Andrew S.; Bender, Timothy P.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 4280–4288; doi:10.1039/c4dt02624a

data_7033658
_publ_section_title
;
 Process for the synthesis of symmetric and unsymmetric oxygen bridged
 dimers of boron subphthalocyanines (\m-oxo-(BsubPc)2s).
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4280
_journal_page_last               4288
_journal_paper_doi               10.1039/c4dt02624a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C48 H18 B2 Cl6 N12 O'
_chemical_formula_sum            'C48 H18 B2 Cl6 N12 O'
_chemical_formula_weight         1013.06
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-08-07 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.050(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.7916(7)
_cell_length_b                   11.6134(3)
_cell_length_c                   20.9120(7)
_cell_measurement_reflns_used    7440
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      65.57
_cell_measurement_theta_min      2.55
_cell_volume                     4280.8(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61032
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.822
_diffrn_reflns_theta_min         2.550
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    4.133
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.5170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       plate
_exptl_crystal_F_000             2040
_exptl_crystal_recrystallization_method
'slow evaporation from dichloromethane solution'
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         7540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+10.4756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5708
_reflns_number_total             7540
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02624a2.cif
_cod_data_source_block           d1469
_cod_depositor_comments
'Adding full bibliography for 7033658--7033659.cif.'
_cod_database_code               7033658
_shelx_estimated_absorpt_t_min   0.342
_shelx_estimated_absorpt_t_max   0.922
_shelxl_version_number           2013-4
_shelx_res_checksum              34267