Molecular, Electronic, and Crystal Structures of Self-Assembled Hydrothermally Synthesized Zn(II)-Mercaptonicotinate: A Combined Spectroscopic and Theoretical Approach
Maurizio Casarin; Thomas Devic; Alessia Famengo; Daniel Forrer; Silvia Gross; Eugenio Tondello; Andrea Vittadini; Inorganic Chemistry 49 (2010) 4099–4108; doi:10.1021/ic902076r

data_4315445
_publ_section_title
;
 Molecular, Electronic, and Crystal Structures of Self-Assembled
 Hydrothermally Synthesized Zn(II)-Mercaptonicotinate: A Combined
 Spectroscopic and Theoretical Approach
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4099
_journal_page_last               4108
_journal_paper_doi               10.1021/ic902076r
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         C12H12N2O8Zn
_chemical_formula_sum            'C12 H12 N2 O8 Zn'
_chemical_formula_weight         377.62
_chemical_name_systematic
;
zinc bis(2-hydroxonicotinate), water solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.568(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.485(4)
_cell_length_b                   12.332(6)
_cell_length_c                   7.626(4)
_cell_measurement_reflns_used    3171
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.77
_cell_volume                     692.0(6)
_computing_cell_refinement       SAINT
_computing_data_collection       SAINT
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4321
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    1.822
_exptl_absorpt_correction_T_max  0.8679
_exptl_absorpt_correction_T_min  0.7120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1691
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0742P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                1382
_reflns_number_total             1691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902076r_si_001_1.cif
_cod_data_source_block           sad
_cod_original_cell_volume        691.9(6)
_cod_database_code               4315445