Topological features of both electron density and electrostatic potential in the bis(thiosemicarbazide)zinc(II) dinitrate complex.
Novaković, Sladjana B; Bogdanović, Goran A; Fraisse, Bernard; Ghermani, Nour Eddine; Bouhmaida, Nouzha; Spasojević-de Biré, Anne; The journal of physical chemistry. A 111 (2007) 13492–13505; doi:10.1021/jp075456i

data_1505103
_publ_contact_author
;
Goran Bogdanovic
Anne Spasojevic-de Bire
;
_publ_section_title
;
 Topological features of both electron density and electrostatic potential
 in the bis(thiosemicarbazide)zinc(II) dinitrate complex.
;
_journal_issue                   51
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              13492
_journal_page_last               13505
_journal_paper_doi               10.1021/jp075456i
_journal_volume                  111
_journal_year                    2007
_chemical_formula_moiety         'C2 H10 N6 S2 Zn, 2(N O3)'
_chemical_formula_sum            'C2 H10 N8 O6 S2 Zn'
_chemical_formula_weight         371.67
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                90.000
_cell_angle_beta                 101.630(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   10.9541(3)
_cell_length_b                   7.5673(2)
_cell_length_c                   14.1753(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1150.91(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            7574
_diffrn_reflns_theta_full        56.62
_diffrn_reflns_theta_max         56.62
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    2.540
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         5904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0440
_reflns_number_gt                5904
_reflns_number_total             7574
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            jp075456isi20070712_122931.cif
_cod_data_source_block           mollyend
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1505103