Tetraaquabis[2-(pyridin-4-yl-κ<i>N</i>)pyrimidine-5-carboxylato]zinc
Sen, Rupam; Mal, Dasarath; Brandao, Paula; Lin, Zhi; Acta Crystallographica Section E 68 (2012) m1429–; doi:10.1107/S160053681204411X

data_2236465
_publ_section_title
;
 Tetraaquabis[2-(pyridin-4-yl-\k<i>N</i>)pyrimidine-5-carboxylato]zinc
;
_journal_coeditor_code           LH5541
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1429
_journal_paper_doi               10.1107/S160053681204411X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C10 H6 N3 O2)2 (H2 O)4]'
_chemical_formula_moiety         'C20 H20 N6 O8 Zn'
_chemical_formula_sum            'C20 H20 N6 O8 Zn'
_chemical_formula_weight         537.79
_chemical_name_systematic
;
Tetraaquabis[2-(pyridin-4-yl-\k<i>N</i>)pyrimidine-5-carboxylato]zinc
;
_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                99.676(7)
_cell_angle_beta                 92.638(7)
_cell_angle_gamma                112.639(5)
_cell_formula_units_Z            1
_cell_length_a                   6.2764(7)
_cell_length_b                   6.9208(7)
_cell_length_c                   12.7810(17)
_cell_measurement_reflns_used    246
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.56
_cell_volume                     501.36(10)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'fine-focus sealed tube'
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8143
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         3.26
_diffrn_standards_interval_count 0.5
_diffrn_standards_interval_time  10
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.9501
_exptl_absorpt_correction_T_min  0.7299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.607
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2184
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0522P)^2^+0.1478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                2030
_reflns_number_total             2184
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5541.cif
_cod_data_source_block           I
_cod_database_code               2236465
_cod_database_fobs_code          2236465