Substituent-dependent optical and electrochemical properties of triarylformazanate boron difluoride complexes.
Barbon, Stephanie M.; Price, Jacquelyn T.; Reinkeluers, Pauline A.; Gilroy, Joe B.; Inorganic chemistry 53 (2014) 10585–10593; doi:10.1021/ic5016912

data_4341563
_publ_section_title
;
 Substituent-dependent optical and electrochemical properties of
 triarylformazanate boron difluoride complexes.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10585
_journal_page_last               10593
_journal_paper_doi               10.1021/ic5016912
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C21 H19 B F2 N4'
_chemical_formula_weight         376.21
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.825(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7298(10)
_cell_length_b                   18.713(2)
_cell_length_c                   10.3804(12)
_cell_measurement_reflns_used    3754
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      23.74
_cell_measurement_theta_min      2.26
_cell_volume                     1872.4(4)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
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_computing_structure_refinement  SHELXL
_computing_structure_solution    XS
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1633
_diffrn_reflns_av_unetI/netI     0.1603
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            90025
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.149
_diffrn_reflns_theta_min         2.260
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.6272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.0610
_exptl_crystal_size_min          0.0280
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         10100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.2110
_refine_ls_R_factor_gt           0.0711
_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^)+(0.0830P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.2048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4050
_reflns_number_total             10100
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5016912_si_002.cif
_cod_data_source_block           14d
_cod_database_code               4341563
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.974
_shelxl_version_number           2013-3
_shelx_res_checksum              83653
_shelx_hkl_checksum              27265