Syntheses, Structures, Optical Properties and Biological activities of Bimetallic Complexes
Nayek, Hari Pada; Mahato, Mamata; Dey, Dhritiman; Pal, Souvik; Saha, Sudeshna; Ghosh, Abhrajyoti; Harms, Klaus; RSC Adv.  (2014) –; doi:10.1039/C4RA11991F

data_7218836
_publ_section_title
;
 Syntheses, Structures, Optical Properties and Biological activities of
 Bimetallic Complexes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA11991F
_journal_year                    2014
_chemical_formula_sum            'C22 H24 N8 O4 Zn2'
_chemical_formula_weight         595.23
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 103.407(2)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            4
_cell_length_a                   11.3070(2)
_cell_length_b                   17.3040(2)
_cell_length_c                   11.8370(2)
_cell_measurement_reflns_used    35459
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.000
_cell_measurement_theta_min      2.535
_cell_volume                     2252.87(6)
_computing_cell_refinement       'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  'Microsoft word 2010'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    WINGX
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35459
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.535
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.179
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.063
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.579
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+50.5386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.1910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4099
_reflns_number_total             4773
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra11991f2.cif
_cod_data_source_block           2
_cod_database_code               7218836
_shelx_estimated_absorpt_t_min   0.520
_shelx_estimated_absorpt_t_max   0.875
_shelxl_version_number           2013-4
_shelx_res_checksum              83757
_shelx_hkl_checksum              73529