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_4341564
_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            'C22 H18 B F2 N5'
_chemical_formula_weight         401.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.818(7)
_cell_length_b                   16.188(5)
_cell_length_c                   7.257(3)
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_cell_measurement_temperature    110
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_computing_cell_refinement       SAINT
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_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
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_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.567
_diffrn_reflns_theta_min         3.110
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.530
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_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6510
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_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0826
_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^)+(0.0955P)^2^+0.9722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4818
_reflns_number_total             6510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5016912_si_003.cif
_cod_data_source_block           14e
_cod_original_cell_volume        1950.0(13)
_cod_database_code               4341564
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2014-3
_shelx_res_checksum              98562
_shelx_hkl_checksum              50631