<i>catena</i>-Poly[[(acetato-κ<i>O</i>)[4-(1<i>H</i>-pyrazol-3-yl)pyridine-κ<i>N</i>^1^]zinc]-μ-acetato-κ^2^<i>O</i>:<i>O</i>']
Tan, Zheng-De; Tan, Feng-Jiao; Tan, Bo; Yi, Zhi-Wen; Acta Crystallographica Section E 67 (2011) m1512–; doi:10.1107/S1600536811040190

data_2232335
_publ_section_title
;
 <i>catena</i>-Poly[[(acetato-\k<i>O</i>)[4-(1<i>H</i>-pyrazol-3-yl)pyridine-\k<i>N</i>^1^]zinc]-\m-acetato-\k^2^<i>O</i>:<i>O</i>']
;
_journal_coeditor_code           HY2465
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1512
_journal_paper_doi               10.1107/S1600536811040190
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C2 H3 O2)2 (C8 H7 N3)]'
_chemical_formula_moiety         'C12 H13 N3 O4 Zn'
_chemical_formula_sum            'C12 H13 N3 O4 Zn'
_chemical_formula_weight         328.58
_chemical_name_systematic
;
<i>catena</i>-Poly[[(acetato-\k<i>O</i>)[4-(1<i>H</i>-pyrazol-3-
yl)pyridine-\k<i>N</i>^1^]zinc]-\m-acetato-\k^2^<i>O</i>:<i>O</i>']
;
_space_group_IT_number           14
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.371(3)
_cell_length_b                   8.8526(18)
_cell_length_c                   9.5041(19)
_cell_measurement_reflns_used    11614
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      3.15
_cell_volume                     1373.7(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 1999)'
_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 CCD'
_diffrn_measurement_method       \w
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11822
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    1.803
_exptl_absorpt_correction_T_max  0.7257
_exptl_absorpt_correction_T_min  0.6322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.544
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0630P)^2^+1.9274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                1957
_reflns_number_total             2479
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2465.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2020-03-09
Missing H atoms added to formula
                miguel
;
_cod_original_formula_sum            'C12 H7 N3 O4 Zn'
_cod_original_formula_weight         322.58
_cod_original_formula_moiety         'C12 H7 N3 O4 Zn'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232335
_cod_database_fobs_code          2232335