Aqua(4-nitrophthalato)bis[2-(1<i>H</i>-pyrazol-3-yl)pyridine]zinc(II) hemihydrate
Ni, Lei; Zhao, Ji-Li; Wei, Hong; Acta Crystallographica Section E 67 (2011) m105–; doi:10.1107/S1600536810051949

data_2228755
_publ_section_title
;
 Aqua(4-nitrophthalato)bis[2-(1<i>H</i>-pyrazol-3-yl)pyridine]zinc(II)
 hemihydrate
;
_journal_coeditor_code           IM2226
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m105
_journal_paper_doi               10.1107/S1600536810051949
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Zn (C8 H3 N O6) (C8 H7 N3)2 (H2 O)], 0.5H2 O'
_chemical_formula_moiety         'C24 H19 N7 O7 Zn, 0.5(H2 O)'
_chemical_formula_sum            'C24 H20 N7 O7.5 Zn'
_chemical_formula_weight         591.84
_chemical_name_systematic
;
Aqua(4-nitrophthalato)bis[2-(1<i>H</i>-pyrazol-3-yl)pyridine]zinc(II)
hemihydrate
;
_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
_cell_angle_alpha                96.508(3)
_cell_angle_beta                 112.091(3)
_cell_angle_gamma                96.366(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4284(6)
_cell_length_b                   11.1844(7)
_cell_length_c                   11.9656(8)
_cell_measurement_reflns_used    4528
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.40
_cell_volume                     1266.84(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9062
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.9221
_exptl_absorpt_correction_T_min  0.8863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4258
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.7068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                3825
_reflns_number_total             4258
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2226.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogens atoms.

 Antanas Vaitkus,
 2017-11-25
;
_cod_original_formula_sum        'C24 H20 N7 O7.5 Zn1'
_cod_database_code               2228755
_cod_database_fobs_code          2228755