A tetranuclear cadmium(II) complex based on the 2-(quinolin-8-yloxy)acetonitrile ligand
Liu, Ming-Liang; Ye, Qiong; Acta Crystallographica Section C 69 (2013) 17–20; doi:10.1107/S0108270112049360

data_2018768
_publ_section_title
;
 A tetranuclear cadmium(II) complex based on the
 2-(quinolin-8-yloxy)acetonitrile ligand
;
_journal_coeditor_code           WQ3022
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              17
_journal_page_last               20
_journal_paper_doi               10.1107/S0108270112049360
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Cd4 (C11 H8 N O3)4 (C11 H8 N2 O)4] (Cl O4)4, 2H2 O'
_chemical_formula_moiety         'C88 H64 Cd4 N12 O16 4+, 4(Cl O4 -), 2(H2 O)'
_chemical_formula_sum            'C88 H68 Cd4 Cl4 N12 O34'
_chemical_formula_weight         2428.94
_chemical_name_systematic
;
Tetrakis[\m-2-(quinolin-8-yloxy)acetato]tetrakis[\m-2-(quinolin-8-
yloxy)acetonitrile]tetracadmium tetrakis(perchlorate) dihydrate
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.838(4)
_cell_length_b                   27.838(4)
_cell_length_c                   11.779(2)
_cell_measurement_reflns_used    10477
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.10
_cell_volume                     9128(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       \w
_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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            47881
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 3
_diffrn_standards_interval_time  9
_diffrn_standards_number         180
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4848
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.335
_refine_ls_abs_structure_details
'Flack (1983), <b>with how many Friedel pairs?</b>'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         10477
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                8258
_reflns_number_total             10477
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3022.cif
_cod_data_source_block           I
_cod_database_code               2018768
_cod_database_fobs_code          2018768