Crystal structure of aqua-(2,2'-bipyridyl)-(2,5-thiophenedicarboxylato)zinc(II) dihydrate, Zn(H2O)(C10H8N2)(C6H2O4S) · 2H2O
Qing-Wei Wang; Xiu-Mei Li; Zhan-Lin Xu; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 641–; doi:

data_8102553
_publ_section_title
;
 Crystal structure of
 aqua-(2,2'-bipyridyl)-(2,5-thiophenedicarboxylato)zinc(II) dihydrate,
 Zn(H2O)(C10H8N2)(C6H2O4S) &#x00B7; 2H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              641
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C16 H12 N2 O5 S Zn, 2(H2 O)'
_chemical_formula_sum            'C16 H16 N2 O7 S Zn'
_chemical_formula_weight         445.74
_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                69.3770(10)
_cell_angle_beta                 86.2360(10)
_cell_angle_gamma                67.6660(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5356(7)
_cell_length_b                   9.5342(8)
_cell_length_c                   12.6702(11)
_cell_measurement_reflns_used    3000
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.72
_cell_volume                     889.86(13)
_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      292(2)
_diffrn_detector_area_resol_mean 'Bruker CCD diffractometer'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  MoK\a
_diffrn_measurement_method       '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  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5039
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         'w\ scan'
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0653P)^2^+0.8163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                3100
_reflns_number_total             3426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2767.cff
_cod_data_source_block           1
_cod_database_code               8102553