Crystal and Solid-State Arrangement Trends of Halogenated Boron Subphthalocyanines
Morse, Graham E.; Gong, Ivan; Kawar, Yazan; Lough, Alan J.; Bender, Timothy P.; Crystal Growth & Design 14 (2014) 2138–; doi:10.1021/cg401475b

data_4510403
_publ_section_title
;
 Crystal and Solid-State Arrangement Trends of Halogenated Boron
 Subphthalocyanines
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2138
_journal_paper_doi               10.1021/cg401475b
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C24 B Br Cl12 N6  1.5(C7 H8)'
_chemical_formula_sum            'C34.5 H12 B Br Cl12 N6'
_chemical_formula_weight         1026.62
_chemical_name_common            'Br-Cl12BsubPc toluene solvate'
_chemical_name_systematic
Bromido(dodecachlorosubphthalocyaninato)boron(III)(toluene)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.815(3)
_cell_angle_beta                 74.727(3)
_cell_angle_gamma                88.451(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6097(5)
_cell_length_b                   14.8531(9)
_cell_length_c                   15.6559(10)
_cell_measurement_reflns_used    3029
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      66.47
_cell_measurement_theta_min      11.55
_cell_volume                     1900.5(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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         'Bruker ImuS'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32281
_diffrn_reflns_theta_full        66.47
_diffrn_reflns_theta_max         66.47
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    9.562
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Bruker, 2007)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         6491
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0897P)^2^+7.9158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                5710
_reflns_number_total             6491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg401475b_si_008.cif
_cod_data_source_block           Br-Cl12BsubPc[toluene][d12207]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4510399--4510406.cif.
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_cod_original_formula_sum        'C34.50 H12 B Br Cl12 N6'
_cod_database_code               4510403