Structural features of mono- and tri-nuclear Zn(ii) complexes with a non-steroidal anti-inflammatory drug as ligand.
Tarushi, Alketa; Totta, Xanthippi; Raptopoulou, Catherine P.; Psycharis, Vassilis; Psomas, George; Kessissoglou, Dimitris P.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 7082–7091; doi:10.1039/c2dt30547j

data_7019525
_publ_section_title
;
 Structural features of mono- and tri-nuclear Zn(ii) complexes with a
 non-steroidal anti-inflammatory drug as ligand.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7082
_journal_page_last               7091
_journal_paper_doi               10.1039/c2dt30547j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C38 H30 Cl2 N4 O4 Zn'
_chemical_formula_weight         742.93
_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                102.9370(10)
_cell_angle_beta                 99.0040(10)
_cell_angle_gamma                92.5320(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4238(2)
_cell_length_b                   10.7481(2)
_cell_length_c                   15.3980(3)
_cell_measurement_reflns_used    17531
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      71.89
_cell_measurement_theta_min      6.64
_cell_volume                     1654.99(6)
_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 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19749
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         6.64
_exptl_absorpt_coefficient_mu    2.914
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         5367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+0.1807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                4260
_reflns_number_total             5367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30547j.txt
_cod_data_source_block           keat1027
_cod_original_cell_volume        1654.99(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7019525