Crystal structure of pyridinium tetrahydroxyhexaoxopentaborate pyridine hemisolvate, (C~5~H~6~N)[B~5~O~6~(OH)~4~] · ½C~5~H~5~N
Zhang, W.-J.; Liu, Z.-H.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 189–190; doi:

data_8101959
_publ_section_title
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Crystal structure of pyridinium tetrahydroxyhexaoxopentaborate pyridine 
hemisolvate, (C~5~H~6~N)[B~5~O~6~(OH)~4~] &#x00B7; &#x00BD;C~5~H~5~N
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              189
_journal_page_last               190
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C5H6N, B5H4O10, 0.5C5H5N'
_chemical_formula_sum            'C7.5 H12.5 B5 N1.5 O10'
_chemical_formula_weight         337.74
_chemical_name_common            'pyridine pentaborate pyridine hemisolvate'
_chemical_name_systematic
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pyridinium tetrahydroxyhexaoxopentaborate pyridine hemisolvate
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_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 110.478(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.485(10)
_cell_length_b                   11.554(7)
_cell_length_c                   17.811(11)
_cell_measurement_reflns_used    1188
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.781
_cell_measurement_theta_min      2.317
_cell_volume                     2985(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7589
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9611
_exptl_absorpt_correction_T_min  0.9514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2633
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0701P)^2^+3.8237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                1189
_reflns_number_total             2633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1763.cff
_cod_data_source_block           C7.5H12.5B5N1.5O10WJZ
_cod_depositor_comments
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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_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               8101959