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_1543558
_publ_section_title
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 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            'C94 H76 N6 O24 Zn2'
_chemical_formula_weight         1804.35
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.586(3)
_cell_length_b                   15.928(3)
_cell_length_c                   24.335(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.76
_cell_measurement_theta_min      3.01
_cell_volume                     4864.8(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1532
_diffrn_reflns_av_sigmaI/netI    0.1442
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40686
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.8716
_exptl_absorpt_correction_T_min  0.8488
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.826
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9490
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.274
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.1940
_reflns_number_gt                3250
_reflns_number_total             9490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-195-201-3.cif
_cod_data_source_block           {[Zn2(Bpybc)3(BDC)2]?4H2O}n
_cod_depositor_comments
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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 
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_cod_original_cell_volume        4864.8(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1543558