Structure and Properties of Substituted Imidazolium, Triazolium, and Tetrazolium Poly(1,2,4-triazolyl)borate Salts
Zeng, Zhuo; Twamley, Brendan; Shreeve, Jean'ne M.; Organometallics 26 (2007) 1782–; doi:10.1021/om061113f

data_4072876
_publ_section_title
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 Structure and Properties of Substituted Imidazolium, Triazolium, and
 Tetrazolium Poly(1,2,4-triazolyl)borate Salts
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_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1782
_journal_paper_doi               10.1021/om061113f
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C6 H7 B N9, C6 H11 N2'
_chemical_formula_sum            'C12 H18 B N11'
_chemical_formula_weight         327.18
_chemical_name_common            'C6 H7 B N9, C6 H11 N2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.240(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.734(2)
_cell_length_b                   18.713(5)
_cell_length_c                   11.172(3)
_cell_measurement_reflns_used    5917
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.72
_cell_volume                     1560.0(7)
_computing_cell_refinement       'Bruker, 2006; SAINT+ v. 7.23a'
_computing_data_collection       'Bruker, 2001; SMART v. 5.630'
_computing_data_reduction        'Bruker, 2006; SAINT+ v. 7.23a'
_computing_molecular_graphics    'Bruker, 2003; XP, SHELXTL v. 6.14'
_computing_publication_material  'Bruker, 2003; XCIF, SHELXTL v. 6.14'
_computing_structure_refinement  'Bruker, 2003; XL, SHELXTL v. 6.14'
_computing_structure_solution    'Bruker, 2003; XS, SHELXTL v. 6.14'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23142
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_correction_T_min  0.9647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2004/1 ; Bruker, 2004'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.8005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                2587
_reflns_number_total             2819
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om061113fsi20070130_032939.cif
_cod_data_source_block           bt883
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4072876