Investigation of the zinc(ii)-benzoate-2-pyridinealdoxime reaction system.
Konidaris, Konstantis F.; Bekiari, Vlasoula; Katsoulakou, Eugenia; Raptopoulou, Catherine P.; Psycharis, Vassilis; Manessi-Zoupa, Evy; Kostakis, George E.; Perlepes, Spyros P.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 3797–3806; doi:10.1039/c2dt11853j

data_7018372
_publ_section_title
;
 Investigation of the zinc(ii)-benzoate-2-pyridinealdoxime reaction
 system.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3797
_journal_page_last               3806
_journal_paper_doi               10.1039/c2dt11853j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C25 H26 N14 O7 Zn4'
_chemical_formula_weight         896.08
_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
_audit_update_record
;
2011-09-19 # Formatted by publCIF
;
_cell_angle_alpha                76.4260(10)
_cell_angle_beta                 68.6370(10)
_cell_angle_gamma                76.0430(10)
_cell_formula_units_Z            1
_cell_length_a                   9.25740(10)
_cell_length_b                   9.88540(10)
_cell_length_c                   10.35700(10)
_cell_measurement_reflns_used    10306
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      71.95
_cell_measurement_theta_min      7.11
_cell_volume                     845.238(16)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10952
_diffrn_reflns_theta_full        64.96
_diffrn_reflns_theta_max         64.96
_diffrn_reflns_theta_min         7.58
_exptl_absorpt_coefficient_mu    3.783
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0718P)^2^+1.8046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                2376
_reflns_number_total             2636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11853j.txt
_cod_data_source_block           pekk342
_cod_original_cell_volume        845.238(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018372