Cyclohexylammonium hydrogensquarate hemihydrate
Tsonko Kolev; Bojidarka Koleva; Rüdiger W. Seidel; Michael Spiteller; William S. Sheldrick; Acta Crystallographica Section E 63 (2007) o4852–o4852; doi:10.1107/S1600536807059132

data_2216319
_publ_section_title
;
 Cyclohexylammonium hydrogensquarate hemihydrate
;
_journal_coeditor_code           BT2617
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4852
_journal_page_last               o4852
_journal_paper_doi               10.1107/S1600536807059132
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C6 H14 N +, C4 H O4 -, 0.5(H2 O)'
_chemical_formula_sum            'C10 H16 N O4.5'
_chemical_formula_weight         222.24
_chemical_name_common            'not relevant'
_chemical_name_systematic
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Cyclohexylammonium hydrogensquarate hemihydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.3553(8)
_cell_length_b                   11.087(4)
_cell_length_c                   22.1880(19)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      12.354
_cell_measurement_theta_min      4.790
_cell_volume                     2301.4(9)
_computing_cell_refinement       'R3m/V (Siemens, 1989)'
_computing_data_collection       'R3m/V (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1995)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens P4 4-circle'
_diffrn_measurement_method       \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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2655
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_correction_T_min  0.9484
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(ABSPsiScan; Spek, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.136
_refine_ls_extinction_coef       0.021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0675P)^2^+0.3613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                1272
_reflns_number_total             2015
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2617.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C10 H16 N1 O4.5'
_cod_database_code               2216319
_cod_database_fobs_code          2216319