B2N2-Doped Dibenzo[a,m]Rubicene: Modular Synthesis, Properties, and Coordination-Induced Color Tunability
Sakamaki, Takumi; Nakamuro, Takayuki; Yamashita, Keitaro; Hirata, Kunio; Shang, Rui; Nakamura, Eiichi; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.1c01441

data_4003955
_publ_section_title
;
 B2N2-Doped Dibenzo[a,m]Rubicene: Modular Synthesis, Properties, and
 Coordination-Induced Color Tunability
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.1c01441
_journal_year                    2021
_chemical_formula_moiety         'C168 H104 B8 N8'
_chemical_formula_sum            'C42 H26 B2 N2'
_chemical_formula_weight         580.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-03
_audit_creation_method
;
Olex2 1.3
(compiled Sep 10 2019 10:52:38 for OlexSys, GUI svn.r5938)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.80
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   21.560
_cell_length_b                   5.890
_cell_length_c                   22.240
_cell_measurement_temperature    293(2)
_cell_volume                     2818.013
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13113
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        24.315
_diffrn_reflns_theta_max         24.315
_diffrn_reflns_theta_min         1.808
_exptl_absorpt_coefficient_mu    0.019
_exptl_crystal_density_diffrn    0.342
_exptl_crystal_F_000             302
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0118(12)
_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   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+0.1357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1288
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1812
_reflns_number_total             2263
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c01441_si_003.cif
_cod_data_source_block           xscale
_cod_original_cell_volume        2818.0
_cod_database_code               4003955
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00B(H00B), C00C(H00C), C00E(H00E), C00F(H00F),
 C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M)
;
_shelx_res_checksum              9943
_shelx_hkl_checksum              8231
_olex2_submission_special_instructions 'No special instructions were received'