Auxiliary Ligand-Dependent Assembly of Several Ni/Ni−Cd Compounds with N2O2Donor Tetradentate Symmetrical Schiff Base Ligand
Ge, Ying-Ying; Li, Guo-Bi; Fang, Hua-Cai; Zhan, Xu-Lin; Gu, Zhi-Gang; Chen, Jin-Hao; Sun, Feng; Cai, Yue-Peng; Thallapally, Praveen K.; Crystal Growth & Design 10 (2010) 4987–; doi:10.1021/cg101082t

data_4502127
_publ_section_title
;
 Auxiliary Ligand-Dependent Assembly of Several Ni/Ni&#x2212;Cd Compounds
 with N2O2Donor Tetradentate Symmetrical Schiff Base Ligand
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4987
_journal_paper_doi               10.1021/cg101082t
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C14 H26 Cl N5 O7'
_chemical_formula_sum            'C14 H26 Cl N5 O7'
_chemical_formula_weight         411.85
_space_group_IT_number           1
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.722(6)
_cell_angle_beta                 79.451(6)
_cell_angle_gamma                81.852(7)
_cell_formula_units_Z            1
_cell_length_a                   7.2403(6)
_cell_length_b                   8.5435(8)
_cell_length_c                   8.9865(7)
_cell_measurement_reflns_used    2138
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.31
_cell_measurement_theta_min      1.92
_cell_volume                     507.51(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3872
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.9506
_exptl_absorpt_correction_T_min  0.7217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             218
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.17(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2806
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+0.0607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                1945
_reflns_number_total             2806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101082t_si_005.cif
_cod_data_source_block           c
_cod_original_cell_volume        507.51(7)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4502127