The influence of strong and weak hydrogen bonds on the solid state arrangement of hydroxy-containing boron subphthalocyanines
Virdo, Jessica D.; Crandall, Laura; Dang, Jeremy D.; Fulford, Mabel V.; Lough, Alan J.; Durfee, William S.; Bender, Timothy P.; CrystEngComm 15 (2013) 8578–; doi:10.1039/c3ce41412d

data_7211185
_publ_section_title
;
 The influence of strong and weak hydrogen bonds on the solid state
 arrangement of hydroxy-containing boron subphthalocyanines
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8578
_journal_paper_doi               10.1039/c3ce41412d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety
'C30 H17 B N6 O2,  0.69(C H2 Cl2),  0.31(H2 O)'
_chemical_formula_sum            'C30.69 H19 B Cl1.38 N6 O2.31'
_chemical_formula_weight         568.33
_chemical_name_common
;
m-HOPhO-BsubPc
;
_chemical_name_systematic
; 
 (3-Hydroxyphenolato)(subphthalocyaninato)boron 
;
_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                105.828(3)
_cell_angle_beta                 109.874(3)
_cell_angle_gamma                99.661(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9397(5)
_cell_length_b                   12.8974(8)
_cell_length_c                   13.0121(7)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      65.68
_cell_measurement_theta_min      6.34
_cell_volume                     1299.94(14)
_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      150(1)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         I\mS
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14212
_diffrn_reflns_theta_full        66.13
_diffrn_reflns_theta_max         66.13
_diffrn_reflns_theta_min         5.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.6110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             584.8
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         4276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0674
_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^)+(0.0000P)^2^+4.1045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                4025
_reflns_number_total             4276
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3ce41412d.txt
_cod_data_source_block           d1257
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1299.93(13)
_cod_database_code               7211185