Structural Properties of Highly Doped Borazino Polyphenylenes Obtained through Condensation Reaction.
Dosso, Jacopo; Marinelli, Davide; Demitri, Nicola; Bonifazi, Davide; ACS omega 4 (2019) 9343–9351; doi:10.1021/acsomega.9b00830

data_4515026
_publ_section_title
;
 Structural Properties of Highly Doped Borazino Polyphenylenes Obtained
 through Condensation Reaction.
;
_journal_issue                   5
_journal_name_full               'ACS omega'
_journal_page_first              9343
_journal_page_last               9351
_journal_paper_doi               10.1021/acsomega.9b00830
_journal_volume                  4
_journal_year                    2019
_chemical_formula_moiety         'C114 H114 B9 N9, 12 (C5 H12)'
_chemical_formula_sum            'C174 H258 B9 N9'
_chemical_formula_weight         2573.17
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   50.994(7)
_cell_length_b                   50.994(7)
_cell_length_c                   12.034(2)
_cell_measurement_reflns_used    4596
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.068
_cell_measurement_theta_min      0.908
_cell_volume                     27101(7)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            123980
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        20.068
_diffrn_reflns_theta_max         20.068
_diffrn_reflns_theta_min         1.201
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.051
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    0.946
_exptl_crystal_description       'Thin rods'
_exptl_crystal_F_000             8460
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.00173(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1098
_refine_ls_number_reflns         17767
_refine_ls_number_restraints     668
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.1454
_refine_ls_R_factor_gt           0.1044
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0885P)^2^+28.4922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2510
_refine_ls_wR_factor_ref         0.2857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10193
_reflns_number_total             17767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao9b00830_si_008.cif
_cod_data_source_block           3Xyl
_cod_original_cell_volume        27101(9)
_cod_database_code               4515026
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.997
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              71312
_shelx_hkl_checksum              32267
_shelx_fab_checksum              95128