Bis(μ-3-carboxy-2-hydroxypropane-1,2-dicarboxylato)bis(diaquazinc)–1,2-bis(pyridin-4-yl)ethene–water (1/1/2)
Hwang, In Hong; Kim, Pan-Gi; Kim, Cheal; Kim, Youngmee; Acta Crystallographica Section E 68 (2012) m1305–m1306; doi:10.1107/S1600536812039761

data_2236797
_publ_section_title
;
 Bis(\m-3-carboxy-2-hydroxypropane-1,2-dicarboxylato)bis(diaquazinc)--1,2-bis(pyridin-4-yl)ethene--water
 (1/1/2)
;
_journal_coeditor_code           ZS2234
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1305
_journal_page_last               m1306
_journal_paper_doi               10.1107/S1600536812039761
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn2 (C6 H6 O7)2 (H2 O)4], C12 H10 N2, 2H2 O'
_chemical_formula_moiety         'C12 H20 O18 Zn2, C12 H10 N2, 2(H2 O)'
_chemical_formula_sum            'C24 H34 N2 O20 Zn2'
_chemical_formula_weight         801.31
_chemical_name_systematic
;
Bis(\m-3-carboxy-2-hydroxypropane-1,2-dicarboxylato)bis(diaquazinc)--
1,2-bis(pyridin-4-yl)ethene--water (1/1/2)
;
_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           SHELXTL
_cell_angle_alpha                66.87(3)
_cell_angle_beta                 70.19(3)
_cell_angle_gamma                75.91(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4360(19)
_cell_length_b                   9.4540(19)
_cell_length_c                   10.098(2)
_cell_measurement_reflns_used    11909
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.7
_cell_volume                     773.0(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      170(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4216
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.644
_exptl_absorpt_correction_T_max  0.8529
_exptl_absorpt_correction_T_min  0.6384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.766
_refine_diff_density_min         -1.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2924
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0822P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                2382
_reflns_number_total             2924
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2234.cif
_cod_data_source_block           I
_cod_database_code               2236797
_cod_database_fobs_code          2236797