Diaquabis(pyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)zinc dimethylformamide hemisolvate
Croitor, Lilia; Chisca, Diana; Coropceanu, Eduard B.; Fonari, Marina S.; Acta Crystallographica Section E 69 (2013) m454–; doi:10.1107/S1600536813018941

data_2238394
_publ_section_title
;
 Diaquabis(pyridine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)zinc
 dimethylformamide hemisolvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m454
_journal_paper_doi               10.1107/S1600536813018941
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn (C6 H4 N O2)2 (H2 O)2], 0.5C3 H7 N O'
_chemical_formula_moiety         'C12 H12 N2 O6 Zn, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C13.5 H15.5 N2.5 O6.5 Zn'
_chemical_formula_weight         382.16
_chemical_name_systematic
;
Diaquabis(pyridine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)zinc
dimethylformamide hemisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 125.228(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.777(3)
_cell_length_b                   8.6754(4)
_cell_length_c                   16.7916(17)
_cell_measurement_reflns_used    957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9341
_cell_measurement_theta_min      2.9642
_cell_volume                     3067.3(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_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      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.1209
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4865
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.97
_diffrn_standards_number         5777
_exptl_absorpt_coefficient_mu    1.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.440
_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     244
_refine_ls_number_reflns         2844
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0616
_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^)+(0.0250P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                1772
_reflns_number_total             2844
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5630.cif
_cod_data_source_block           I
_cod_original_cell_volume        3067.4(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2238394
_cod_database_fobs_code          2238394