Eight coordination compounds based on a reduced Schiff base tetraaminodiphenol macrocyclic ligand
Ying-Ying Liu; Jie Liu; Jin Yang; Bo Liu; Jian-Fang Ma; Inorganica Chimica Acta 403 (2013) 85–96; doi:

data_1517653
_publ_section_title
;
 Eight coordination compounds based on a reduced Schiff base
 tetraaminodiphenol macrocyclic ligand
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              85
_journal_page_last               96
_journal_volume                  403
_journal_year                    2013
_chemical_formula_sum            'C29.5 H51 Cd2 N4 O13.5'
_chemical_formula_weight         902.54
_space_group_IT_number           2
_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
_cell_angle_alpha                70.674(4)
_cell_angle_beta                 77.724(5)
_cell_angle_gamma                74.770(4)
_cell_formula_units_Z            2
_cell_length_a                   11.848(4)
_cell_length_b                   11.980(4)
_cell_length_c                   16.172(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2070.0(12)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11145
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.61
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7661
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1097P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1870
_reflns_number_gt                4683
_reflns_number_total             7661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-403-85-96-7.cif
_cod_data_source_block           7
_cod_original_cell_volume        2070.0(10)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C29.50 H51 Cd2 N4 O13.50'
_cod_database_code               1517653