Synthesis and DNA photocleaving activities of ancillary ligand-containing zinc complexes of quaternized carboxylates
Jin-Xiang Chen; Wei-Er Lin; Ming Chen; Fu-Chang Que; Lei Tao; Xue-Lan Cen; Yang-Ming Zhou; Wen-Hua Chen; Inorganica Chimica Acta  (2014) 195–201; doi:10.1016/j.ica.2013.09.033

data_1543556
_publ_section_title
;
 Synthesis and DNA photocleaving activities of ancillary ligand-containing
 zinc complexes of quaternized carboxylates
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              195
_journal_page_last               201
_journal_paper_doi               10.1016/j.ica.2013.09.033
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_sum            'C43 H46 Br0 Cl0 N2 O19 Zn2'
_chemical_formula_weight         1025.60
_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
_cell_angle_alpha                105.453(2)
_cell_angle_beta                 93.783(2)
_cell_angle_gamma                111.641(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0713(12)
_cell_length_b                   9.5507(13)
_cell_length_c                   14.686(2)
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      3.35
_cell_volume                     1120.6(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  'Bruker SHELXTL/PC and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  rigaku
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       11
_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            9430
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Corp.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                4134
_reflns_number_total             4788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-195-201-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value 'doi:10.1016/j.ica.2013.09.033' was
changed to '10.1016/j.ica.2013.09.033'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               1543556