A two-dimensional zinc(II) coordination polymer created <i>via in situ</i> ligand synthesis involving C—N bond formation
Cai, Hua; Guo, Ying; Li, Jian-Gang; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229614028198

data_2019775
_publ_section_title
;
 A two-dimensional zinc(II) coordination polymer created <i>via in
 situ</i> ligand synthesis involving C---N bond formation
;
_journal_coeditor_code           YO3002
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614028198
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn (C12 H9 N3 O4)]'
_chemical_formula_moiety         'C12 H9 N3 O4 Zn'
_chemical_formula_sum            'C12 H9 N3 O4 Zn'
_chemical_formula_weight         324.59
_chemical_name_systematic
;
Poly[{\m~4~-2-[3-(pyridin-2-yl)-1<i>H</i>-pyrazol-3-yl]butanedioato}zinc(II)]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.212(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.002(2)
_cell_length_b                   16.553(4)
_cell_length_c                   7.8865(18)
_cell_measurement_reflns_used    1449
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.58
_cell_volume                     1175.2(5)
_computing_cell_refinement
;
APEX2 (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6144
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    2.108
_exptl_absorpt_correction_T_max  0.7568
_exptl_absorpt_correction_T_min  0.6779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2184
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0315P)^2^+1.3191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                1587
_reflns_number_total             2184
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yo3002sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1175.1(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019775
_cod_database_fobs_code          2019775