Crystal structure of 5-(4-(1H-tetrazol-5-yl)phenyl)-1H-imidazol-3-ium 7-carboxy-1,3-dioxo-1H,3H-benzo[de]isochromene-6-carboxylate monohydrate 4,5-anhydride, C24H16N6O8
Sheng, Liang-Quan; Xu, Hua-Jie; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1149–1151; doi:10.1515/ncrs-2016-0095

data_8107127
_publ_section_title
;
 Crystal structure of 5-(4-(1H-tetrazol-5-yl)phenyl)-1H-imidazol-3-ium
 7-carboxy-1,3-dioxo-1H,3H-benzo[de]isochromene-6-carboxylate monohydrate
 4,5-anhydride, C24H16N6O8
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1149
_journal_page_last               1151
_journal_paper_doi               10.1515/ncrs-2016-0095
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C24 H16 N6 O8'
_chemical_formula_weight         516.43
_chemical_name_systematic
; 
5-(4-(1<i>H</i>-tetrazol-5-yl)phenyl)-1<i>H</i>-
imidazol-3-ium 7-carboxy-1,3-dioxo-1<i>H</i>,3<i>H</i>-benzo[<i>de</i>]
isochromene-6-carboxylate monohydrate 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 112.888(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9705(10)
_cell_length_b                   25.494(3)
_cell_length_c                   10.2372(12)
_cell_measurement_reflns_used    116
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.45
_cell_measurement_theta_min      2.67
_cell_volume                     2156.9(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Apex CCD '
_diffrn_measurement_method       'phi and omega 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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15349
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_correction_T_min  0.9687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5365
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0595P)^2^+0.3968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                3727
_reflns_number_total             5365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0095_suppl.cif
_cod_data_source_block           a
_cod_original_cell_volume        2156.8(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8107127