Efficient Modular Synthesis of Substituted Borazaronaphthalene
Zhuang, Fang-Dong; Han, Ji-Min; Tang, Sheng; Yang, Jing-Hui; Chen, Qi-Ran; Wang, Jie-Yu; Pei, Jian; Organometallics 36 (2016) 2479–; doi:10.1021/acs.organomet.6b00811

data_4089174
_publ_section_title
;
 Efficient Modular Synthesis of Substituted Borazaronaphthalene
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2479
_journal_paper_doi               10.1021/acs.organomet.6b00811
_journal_volume                  36
_journal_year                    2016
_chemical_formula_sum            'C20 H15 B Cl N'
_chemical_formula_weight         315.59
_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   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 95.416(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.6181(19)
_cell_length_b                   5.9841(5)
_cell_length_c                   23.6770(17)
_cell_measurement_temperature    180(2)
_cell_volume                     3190.4(4)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            6208
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.457
_exptl_absorpt_coefficient_mu    0.237
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0599
_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^)+(0.0463P)^2^+1.7889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1417
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1898
_reflns_number_total             3134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00811_si_002.cif
_cod_data_source_block           exp_5737
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4089174
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2014-3
_shelx_res_checksum              28142
_shelx_hkl_checksum              51838