Diaqua(5-carboxybenzene-1,3-dicarboxylato-κ<i>O</i>^1^)(4,4'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')zinc
Mei, Chong-Zhen; Li, Kai-Hui; Shan, Wen-Wen; Acta Crystallographica Section E 67 (2011) m804–; doi:10.1107/S1600536811019519

data_2230362
_publ_section_title
;
 Diaqua(5-carboxybenzene-1,3-dicarboxylato-\k<i>O</i>^1^)(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')zinc
;
_journal_coeditor_code           HY2433
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m804
_journal_paper_doi               10.1107/S1600536811019519
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C9 H4 O6) (C12 H12 N2) (H2 O)2]'
_chemical_formula_moiety         'C21 H20 N2 O8 Zn '
_chemical_formula_sum            'C21 H20 N2 O8 Zn'
_chemical_formula_weight         493.76
_chemical_name_systematic
;
Diaqua(5-carboxybenzene-1,3-dicarboxylato-\k<i>O</i>^1^)(4,4'-dimethyl-2,2'-
bipyridine-\k^2^<i>N</i>,<i>N</i>')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                85.238(6)
_cell_angle_beta                 72.960(7)
_cell_angle_gamma                69.760(8)
_cell_formula_units_Z            2
_cell_length_a                   9.1938(9)
_cell_length_b                   10.7978(8)
_cell_length_c                   11.5842(7)
_cell_measurement_reflns_used    4795
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.05
_cell_measurement_theta_min      3.46
_cell_volume                     1031.40(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7701
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  0.7980
_exptl_absorpt_correction_T_min  0.7802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                3246
_reflns_number_total             3607
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2433.cif
_cod_data_source_block           I
_cod_database_code               2230362
_cod_database_fobs_code          2230362