Thionation reactions of 2-pyrrole carboxylates
Groves, Brandon R.; Smithen, Deborah A.; Cameron, T. Stanley; Thompson, Alison; RSC Adv. 6 (2016) 69691–; doi:10.1039/C6RA14809C

data_7226071
_publ_section_title
;
 Thionation reactions of 2-pyrrole carboxylates
;
_journal_issue                   74
_journal_name_full               'RSC Adv.'
_journal_page_first              69691
_journal_paper_doi               10.1039/C6RA14809C
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C15 H19 B F2 N2 '
_chemical_formula_sum            'C15 H19 B F2 N2'
_chemical_formula_weight         276.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2016-03-14 deposited with the CCDC.
2016-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.682(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.2351(6)
_cell_length_b                   16.6785(14)
_cell_length_c                   11.8701(10)
_cell_measurement_reflns_used    7989
_cell_measurement_temperature    293.0
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.1
_cell_volume                     1416.0(2)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12329
_diffrn_reflns_theta_full        29.21
_diffrn_reflns_theta_max         29.21
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
     Higashi, T. (1995). Program for Absorption Correction.
     Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             584.00
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       108(36)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1723
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
     Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
     4.1965    1.8169    2.9989
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                1723
_reflns_number_total             3779
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6ra14809c2.cif
_cod_data_source_block           '__n1Deb'
_cod_original_formula_sum        'C15 H19 B F2 N2 '
_cod_database_code               7226071