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_4515027
_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         'C84 H90 B6 N6'
_chemical_formula_sum            'C84 H90 B6 N6'
_chemical_formula_weight         1248.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.268(4)
_cell_length_b                   14.952(3)
_cell_length_c                   22.475(5)
_cell_measurement_reflns_used    13334
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.999
_cell_measurement_theta_min      1.785
_cell_volume                     7147(3)
_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)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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  0.0331
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            78255
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         30.963
_diffrn_reflns_theta_min         1.785
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.037
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0046(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2015)'
_refine_ls_goodness_of_fit_ref   1.030
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11797
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_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0496
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+1.9214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10575
_reflns_number_total             11797
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           2Mes
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_cod_database_code               4515027
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              17894
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