Chelidamic acid monohydrate: the proton complex of a multidentate ligand
Hall, Annegret K.; Harrowfield, Jack M.; Skelton, Brian W.; White, Allan H.; Acta Crystallographica Section C 56 (2000) 448–450; doi:10.1107/S0108270199015620

data_2010798
_publ_section_title
;
 Chelidamic acid monohydrate: the proton complex of a multidentate
 ligand
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              448
_journal_page_last               450
_journal_paper_doi               10.1107/S0108270199015620
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C7 H5 N1 O5, H2 O1'
_chemical_formula_moiety         'C7 H5 N1 O5, H2 O1'
_chemical_formula_sum            'C7 H7 N O6'
_chemical_formula_weight         201.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.219(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8832(6)
_cell_length_b                   9.0568(8)
_cell_length_c                   12.4376(11)
_cell_measurement_reflns_used    3552
_cell_measurement_temperature    153
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     769.21(12)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Xtal3.5 PIG ORTEP'
_computing_publication_material  'Xtal3.5 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.5 CRYLSQ'
_computing_structure_solution    'Xtal3.5 GENTAN (Hall et al., 1995)'
_diffrn_ambient_temperature      153
_diffrn_measurement_device_type
;
Bruker AXS CCD area
detector diffractometer
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .031
_diffrn_reflns_av_sigmaI/netI    .034
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8642
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .156
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .311
_refine_diff_density_min         -.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.616
_refine_ls_goodness_of_fit_ref   1.736
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .046
_refine_ls_R_factor_gt           .038
_refine_ls_shift/su_max          .041
_refine_ls_shift/su_mean         .009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F) + 0.004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .05
_refine_ls_wR_factor_ref         .049
_reflns_number_gt                1639
_reflns_number_observed          1639
_reflns_number_total             1962
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            cf1322.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C7 H7 N1 O6'
_cod_database_code               2010798
_cod_database_fobs_code          2010798