Structural Data Showing the Existence of LDI Bonds between the Rings of Dimeric Cofacial Siloxysilicon Phthalocyanines.
Sturtz, Benjamin W.; Moore, Curtis E.; Jenkins, Tyler S.; Miller, Jennifer L.; Momberger, Carlisle D.; Rheingold, Arnold L.; Kenney, Malcolm E.; The journal of physical chemistry. A 123 (2019) 471–481; doi:10.1021/acs.jpca.8b09247

data_1552813
_publ_section_title
;
 Structural Data Showing the Existence of LDI Bonds between the Rings of
 Dimeric Cofacial Siloxysilicon Phthalocyanines.
;
_journal_issue                   2
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              471
_journal_page_last               481
_journal_paper_doi               10.1021/acs.jpca.8b09247
_journal_volume                  123
_journal_year                    2019
_chemical_formula_moiety         'C88 H86 N16 O3 Si4'
_chemical_formula_sum            'C88 H86 N16 O3 Si4'
_chemical_formula_weight         1528.08
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-05-26
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.664(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5819(4)
_cell_length_b                   28.9066(9)
_cell_length_c                   21.8810(8)
_cell_measurement_reflns_used    5471
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.39
_cell_volume                     7845.2(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41409
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.178
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       blade
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.339
_refine_diff_density_min         -1.724
_refine_diff_density_rms         0.080
_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     1012
_refine_ls_number_reflns         13783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+19.9022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.2012
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9098
_reflns_number_total             13783
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp8b09247_si_007.cif
_cod_data_source_block           kenney24_a
_cod_database_code               1552813
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.964
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C74(H74), C70(H70), C66(H66), C78(H78), C81(H81), C86(H86)
2.b Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C73(H73A,H73B), C69(H69A,H69B), C77(H77A,H77B), C83(H83A,
 H83B), C85(H85A,H85B)
2.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C19(H19), C11(H11), C54(H54), C6(H6), C29(H29), C27(H27), C51(H51),
 C22(H22), C28(H28), C21(H21), C52(H52), C53(H53), C3(H3), C46(H46), C4(H4),
 C5(H5), C14(H14), C12(H12), C20(H20), C44(H44), C59(H59), C38(H38), C61(H61),
 C13(H13), C43(H43), C62(H62), C45(H45), C35(H35), C37(H37), C60(H60), C36(H36)
2.d Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C75(H75A,H75B,H75C), C72(H72A,H72B,H72C), C67(H67A,H67B,
 H67C), C71(H71A,H71B,H71C), C80(H80A,H80B,H80C), C68(H68A,H68B,H68C), C79(H79A,
 H79B,H79C), C84(H84A,H84B,H84C), C82(H82A,H82B,H82C), C88(H88A,H88B,H88C),
 C87(H87A,H87B,H87C)
;
_shelx_res_checksum              61446
_shelx_hkl_checksum              27928
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'