4-(1<i>H</i>-Pyrazol-3-yl)pyridine–terephthalic acid–water (2/1/2)
Tan, Zheng-De; Tan, Feng-Jiao; Tan, Bo; Zhang, Cheng-Ming; Acta Crystallographica Section E 68 (2012) o1942–; doi:10.1107/S1600536812021599

data_2235178
_publ_section_title
;
 4-(1<i>H</i>-Pyrazol-3-yl)pyridine--terephthalic acid--water (2/1/2)
;
_journal_coeditor_code           NK2153
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1942
_journal_paper_doi               10.1107/S1600536812021599
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2C8 H7 N3, C8 H6 O4, 2H2 O'
_chemical_formula_moiety         '2(C8 H7 N3), C8 H6 O4, 2(H2 O)'
_chemical_formula_sum            'C24 H24 N6 O6'
_chemical_formula_weight         492.49
_chemical_name_systematic
;
4-(1<i>H</i>-Pyrazol-3-yl)pyridine--terephthalic acid--water (2/1/2)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 71.22(3)
_cell_angle_gamma                78.10(3)
_cell_formula_units_Z            1
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_cell_length_b                   9.5308(19)
_cell_length_c                   10.131(2)
_cell_measurement_reflns_used    4645
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.16
_cell_volume                     574.9(3)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5041
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.9672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2024
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                1254
_reflns_number_total             2024
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2153.cif
_cod_data_source_block           I
_cod_original_cell_volume        574.9(2)
_cod_database_code               2235178
_cod_database_fobs_code          2235178