Tetrakis(picolinato-κ^2^<i>N</i>,<i>O</i>)zirconium(IV) dihydrate
Steyn, Maryke; Visser, Hendrik G.; Roodt, Andreas; Muller, T. J.; Acta Crystallographica Section E 67 (2011) m1240–m1241; doi:10.1107/S1600536811031710

data_2231784
_publ_section_title
;
 Tetrakis(picolinato-\k^2^<i>N</i>,<i>O</i>)zirconium(IV) dihydrate
;
_journal_coeditor_code           ZQ2119
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1240
_journal_page_last               m1241
_journal_paper_doi               10.1107/S1600536811031710
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zr (C6 H4 N O2)4], 2H2 O'
_chemical_formula_moiety         'C24 H16 N4 O8 Zr, 2(H2 O)'
_chemical_formula_sum            'C24 H20 N4 O10 Zr'
_chemical_formula_weight         615.66
_chemical_name_systematic
;
Tetrakis(picolinato-\k^2^<i>N</i>,<i>O</i>)zirconium(IV) dihydrate
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   11.083(5)
_cell_length_b                   11.083(5)
_cell_length_c                   9.548(5)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.60
_cell_volume                     1172.8(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K Kappa CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0736
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27234
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.917
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1477
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+2.5407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                1271
_reflns_number_total             1477
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            zq2119.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'C24 H20 N4 O10 Zr '
_cod_database_code               2231784
_cod_database_fobs_code          2231784