Crystal structures of bis(phenoxy)silicon phthalocyanines: increasing π‒π interactions, solubility and disorder and no halogen bonding observed
Lessard, Beno\?ît H.; Lough, Alan J.; Bender, Timothy P.; Acta Crystallographica Section E 72 (2016) 988–994; doi:10.1107/S205698901600935X

data_2241735
_publ_section_title
;
 Crystal structures of bis(phenoxy)silicon phthalocyanines: increasing
 \p--\p interactions, solubility and disorder and no halogen bonding
 observed
;
_journal_coeditor_code           HB7581
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              988
_journal_page_last               994
_journal_paper_doi               10.1107/S205698901600935X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C46 H30 N8 O2 Si'
_chemical_formula_moiety         'C46 H30 N8 O2 Si'
_chemical_formula_sum            'C46 H30 N8 O2 Si'
_chemical_formula_weight         754.87
_chemical_name_systematic
;
Bis(3-methylphenoxy)(phthalocyanine)silicon
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 115.860(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2566(4)
_cell_length_b                   16.5665(8)
_cell_length_c                   11.5120(5)
_cell_measurement_reflns_used    6829
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      66.18
_cell_measurement_theta_min      4.27
_cell_volume                     1760.20(14)
_computing_cell_refinement
;
SAINT (Bruker, 2011)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2006)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11133
_diffrn_reflns_theta_full        66.49
_diffrn_reflns_theta_max         66.49
_diffrn_reflns_theta_min         4.27
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2011)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.437
_refine_ls_abs_structure_details
;
Flack (1983), 2431 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.51(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         5548
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0535P)^2^+0.6078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                4909
_reflns_number_total             5548
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7581sup1.cif
_cod_data_source_block           3MP2-SiPc
_cod_original_cell_volume        1760.20(13)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2241735
_cod_database_fobs_code 2241735