Crystal structure of poly(diaqua-bis(m-2-(1- pyridyl)butanedioato- kO1:O4))zinc(II) tetrahydrate, C18H20N2O10Zn · 4H2O
Sheng-Li Liu; En-Xiang Liang; Liang-Cai Yu; Li Huang; Yong Xia; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 169–; doi:

data_8102293
_publ_section_title
;
 Crystal structure of poly(diaqua-bis(m-2-(1- pyridyl)butanedioato-
 kO1:O4))zinc(II) tetrahydrate, C18H20N2O10Zn &#x00B7; 4H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              169
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'C18 H28 N2 O14 Zn'
_chemical_formula_weight         561.79
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2008-04-14 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.61
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.581(6)
_cell_length_b                   9.8020(10)
_cell_length_c                   14.0760(10)
_cell_measurement_reflns_used    2110
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      3.10
_cell_volume                     2367.2(9)
_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, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0117
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2873
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_T_max  0.8001
_exptl_absorpt_correction_T_min  0.7315
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.331
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.036(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0589
_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^)+(0.1257P)^2^+11.6125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.1938
_reflns_number_gt                2185
_reflns_number_total             2319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2280.cff
_cod_data_source_block           nspzn
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               8102293