An asymmetric binuclear zinc(ii) complex with mixed iminodiacetate and phenanthroline ligands: synthesis, characterization, structural conversion and anticancer properties
Ni, Lubin; Wang, Juan; Liu, Chang; Fan, Jinhong; Sun, Yun; Zhou, Zhaohui; Diao, Guowang; Inorganic Chemistry Frontiers 3 (2016) 959–; doi:10.1039/C6QI00072J

data_4349468
_publ_section_title
;
 An asymmetric binuclear zinc(ii) complex with mixed iminodiacetate and
 phenanthroline ligands: synthesis, characterization, structural
 conversion and anticancer properties
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              959
_journal_paper_doi               10.1039/C6QI00072J
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C40 H39 N9 O15 Zn2'
_chemical_formula_weight         1016.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1j1tjx
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-20 deposited with the CCDC.
2016-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.498(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5947(2)
_cell_length_b                   15.1874(3)
_cell_length_c                   21.5308(4)
_cell_measurement_reflns_used    8925
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.6727
_cell_measurement_theta_min      2.5390
_cell_volume                     4114.51(13)
_computing_cell_refinement       'CrysAlis RED (Oxford, 2007)'
_computing_data_collection       'CrysAlis RED (Oxford, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'CrysAlis RED (Oxford, 2007)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean '\o oscillation scan'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'Xcalibur, Ruby'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21329
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.544
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_T_max  0.8062
_exptl_absorpt_correction_T_min  0.7815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8306
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5964
_reflns_number_total             8306
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qi00072j2.cif
_cod_data_source_block           Zn2(phen)(ida)3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349468
_shelx_estimated_absorpt_t_min   0.622
_shelx_estimated_absorpt_t_max   0.806
_shelxl_version_number           2013-4
_shelx_res_checksum              88869
_shelx_hkl_checksum              11522