Boron difluoride formazanates with thiophene and 3,4-ethylenedioxythiophene capping and their electrochemical polymerization.
Kumar, Chandan; Agrawal, Abhijeet R.; Ghosh, Nani Gopal; Karmakar, Himadri S.; Das, Sarasija; Kumar, Neha Rani; Banewar, Vishal W.; Zade, Sanjio S.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13202–13206; doi:10.1039/d0dt02905j

data_7705377
_publ_section_title
;
 Boron difluoride formazanates with thiophene and
 3,4-ethylenedioxythiophene capping and their electrochemical
 polymerization.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13202
_journal_page_last               13206
_journal_paper_doi               10.1039/d0dt02905j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C31 H23 B F2 N4 O4 S2'
_chemical_formula_sum            'C31 H23 B F2 N4 O4 S2'
_chemical_formula_weight         628.46
_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
_audit_creation_date             2020-09-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-05 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.607(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4090(3)
_cell_length_b                   20.0988(5)
_cell_length_c                   12.0473(2)
_cell_measurement_reflns_used    4946
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      65.9720
_cell_measurement_theta_min      4.3990
_cell_volume                     2759.67(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     57.00 120.00   1.00    3.00    --   26.21 178.00 -30.00   63
  2  \w    -50.00  64.00   1.00    3.00    --   26.21 -57.00-180.00  114
  3  \w      1.00  81.00   1.00    3.00    --   26.21 -99.00 -60.00   80
  4  \w      1.00  81.00   1.00    3.00    --   26.21 -99.00 150.00   80
  5  \w    -58.00 113.00   1.00    3.00    --   26.21  19.00-180.00  171
  6  \w     20.00 147.00   1.00   30.00    --   67.10  45.00 -30.00  127
  7  \w    100.00 153.00   1.00   30.00    --   67.10 111.00  90.00   53
  8  \w    100.00 153.00   1.00   30.00    --   67.10 111.00   0.00   53
  9  \w     -4.00 108.00   1.00   30.00    --   67.10 -94.00-150.00  112
 10  \w    100.00 153.00   1.00   30.00    --   67.10 111.00-180.00   53
 11  \w     57.00 150.00   1.00   30.00    --   67.10 178.00-120.00   93
 12  \w    100.00 153.00   1.00   30.00    --   67.10 111.00 120.00   53
 13  \w     36.00 178.00   1.00   45.79    --  108.00  32.00-120.00  142
 14  \w     19.00 158.00   1.00   45.79    --  108.00 -89.00  60.00  139
 15  \w     28.00 158.00   1.00   45.79    --  108.00 -43.00  30.00  130
 16  \w     21.00 113.00   1.00   45.79    --  108.00-104.00   0.00   92
 17  \w     69.00 178.00   1.00   45.79    --  108.00  54.00 150.00  109
 18  \w     21.00 113.00   1.00   45.79    --  108.00-104.00  30.00   92
 19  \w     86.00 178.00   1.00   45.79    --  108.00 138.00  90.00   92
 20  \w     19.00 158.00   1.00   45.79    --  108.00 -89.00-180.00  139
 21  \w     85.00 178.00   1.00   45.79    --  108.00  47.00-125.15   93
 22  \w     28.00  53.00   1.00   45.79    --  108.00 -11.00 -30.00   25
 23  \w    107.00 174.00   1.00   45.79    --  108.00 -11.00 -30.00   67
 24  \w    124.00 150.00   1.00   45.79    --  108.00 104.00 120.00   26
 25  \w     79.00 105.00   1.00   45.79    --  108.00-104.00 150.00   26
 26  \w     37.00  63.00   1.00   45.79    --  108.00-104.00 150.00   26
 27  \w    101.00 136.00   1.00   45.79    --  108.00 104.00 -60.00   35
 28  \w    145.00 174.00   1.00   45.79    --  108.00  32.00-120.00   29
 29  \w     48.00  74.00   1.00   45.79    --  108.00-104.00-180.00   26
 30  \w     21.00  79.00   1.00   45.79    --  108.00-104.00  60.00   58
 31  \w     31.00 146.00   1.00   45.79    --  108.00 -54.00 150.00  115
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9198
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.183
_diffrn_reflns_theta_max         66.183
_diffrn_reflns_theta_min         4.400
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0687P)^2^+0.7353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2190
_reflns_number_total             2405
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02905j2.cif
_cod_data_source_block           v-8_h
_cod_depositor_comments          'Adding full bibliography for 7705377.cif.'
_cod_original_cell_volume        2759.68(12)
_cod_database_code               7705377
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.805
_shelx_estimated_absorpt_t_min   0.600
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=1-FVAR(1)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C15A(H15C,H15D), C14A(H14C,H14D)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C7(H7), C8(H8), C10(H10), C11(H11), C17(H17)
;
_shelx_res_checksum              87482
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;