Crystal structure of caffeinium perchlorate monohydrate, (C~8~H~11~N~4~O~2~) [ClO~4~] · H~2~O
Wang, W.-D.; Wang, H.; Feng, W.-J.; Jin, Z.-M.; Hu, M.-L.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 375–376; doi:

data_8102019
_publ_section_title
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Crystal structure of caffeinium perchlorate monohydrate, (C~8~H~11~N~4~O~2~)
[ClO~4~] &#x00B7; H~2~O
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              375
_journal_page_last               376
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'C8 H13 Cl N4 O7'
_chemical_formula_weight         312.67
_chemical_melting_point          'C8 H11 N4 O2, Cl1 O4, H2 O'
_chemical_name_systematic
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 caffeinium perchlorate monohydrate
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_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                 112.200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.061(2)
_cell_length_b                   6.5080(10)
_cell_length_c                   16.963(4)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      14.37
_cell_measurement_theta_min      4.73
_cell_volume                     1335.0(4)
_computing_cell_refinement       'Siemens XSCANS (1994)'
_computing_data_collection       'Siemens XSCANS (1994)'
_computing_data_reduction        'Siemens SHELXTL (1998)'
_computing_molecular_graphics    'Siemens SHELXTL (1998)'
_computing_publication_material  'Siemens SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       omega
_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  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2593
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        3.61
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.8866
_exptl_absorpt_correction_T_min  0.8290
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2481
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0682
_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^)+(0.1525P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2079
_refine_ls_wR_factor_ref         0.2277
_reflns_number_gt                1544
_reflns_number_total             2481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1836.cff
_cod_data_source_block           y19052
_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      P12(1)/c1
_cod_database_code               8102019