Anion-controlled assemblies of C–H⋯O hydrogen bonded grid, stair or bilayer structures by L-shaped pyridinium salts
Lee, Chia-Hao; Su, Fang-Yi; Lin, Yi-Hsiu; Chou, Chih-Ho; Lee, Kwang-Ming; CrystEngComm 13 (2011) 2318–; doi:10.1039/c0ce00610f

data_7205669
_publ_section_title
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 Anion-controlled assemblies of C--H&#x22EF;O hydrogen bonded grid,
 stair or bilayer structures by L-shaped pyridinium salts
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2318
_journal_paper_doi               10.1039/c0ce00610f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C10 H13 B F4 N2 O3'
_chemical_formula_weight         296.03
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.168(4)
_cell_angle_beta                 87.153(4)
_cell_angle_gamma                87.763(4)
_cell_formula_units_Z            4
_cell_length_a                   5.9302(4)
_cell_length_b                   8.3680(6)
_cell_length_c                   26.0876(17)
_cell_measurement_reflns_used    3943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.8994
_cell_measurement_theta_min      2.9075
_cell_volume                     1291.88(15)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5325
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         0.78
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.745373
_exptl_absorpt_correction_T_min  0.588280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2008/2 (Bruker AXS)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lump
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5325
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1161P)^2^+0.5336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1730
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                4226
_reflns_number_total             5325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00610f.txt
_cod_data_source_block           BF4_2
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               7205669