Crystal structure of tetra(5-methyl-2-pyrazinecarboxylato)-(4,4'-bipyridine)dizinc(II) dihydrate, Zn2(C6H5N2O2)4(C10H8N2) · 2H2O
Guang Fan; Zu-Pei Yang; Yin-Li Zhang; Yong Liu; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 681–; doi:

data_8102840
_publ_section_title
;
 Crystal structure of
 tetra(5-methyl-2-pyrazinecarboxylato)-(4,4'-bipyridine)dizinc(II)
 dihydrate, Zn2(C6H5N2O2)4(C10H8N2) &#x00B7; 2H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              681
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C17 H16 N5 O5 Zn'
_chemical_formula_weight         435.72
_chemical_name_systematic
; 
tetra(5-methyl-2-pyrazinecarboxylato)(4,4'-bipyridine)
di(zinc)(II) dihydrate, 
Zn~2~(C~6~H~5~N~2~O~2~)~4~(C~10~H~8~N~2~) . 2H~2~O
;
_space_group_IT_number           15
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.840(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.870(11)
_cell_length_b                   9.887(4)
_cell_length_c                   18.929(9)
_cell_measurement_reflns_used    197
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      2.5
_cell_volume                     3575(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8643
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  0.8157
_exptl_absorpt_correction_T_min  0.7748
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0737P)^2^+23.3193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                2372
_reflns_number_total             3143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3171.cff
_cod_data_source_block           zn
_cod_database_code               8102840