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_7218835
_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            'C24 H27 Cl N3 Na Ni O8'
_chemical_formula_weight         602.63
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 123.07(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.394(13)
_cell_length_b                   29.49(4)
_cell_length_c                   9.154(10)
_cell_measurement_reflns_used    15794
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.098
_cell_measurement_theta_min      2.428
_cell_volume                     2578(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0415
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15794
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.098
_diffrn_reflns_theta_min         2.428
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 2283 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.013(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5637
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0468P)^2^+1.1093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.981
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                5056
_reflns_number_total             5637
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra11991f2.cif
_cod_data_source_block           1
_cod_database_code               7218835
_shelx_estimated_absorpt_t_min   0.702
_shelx_estimated_absorpt_t_max   0.829
_shelxl_version_number           2013-4
_shelx_res_checksum              87126
_shelx_hkl_checksum              92291