Employing heterometallic trinuclear cluster as building subunit to construct a new coordination polymer with rare 3D inorganic -Cd-O-Ba- connectivity
Yuan-Yuan Huang; Xin Zhang; Yuan-Gen Yao; Inorganica Chimica Acta 397 (2013) 38–41; doi:10.1016/j.ica.2012.11.015

data_1513020
_publ_section_title
;
 Employing heterometallic trinuclear cluster as building subunit to
 construct a new coordination polymer with rare 3D inorganic -Cd-O-Ba-
 connectivity
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              38
_journal_page_last               41
_journal_paper_doi               10.1016/j.ica.2012.11.015
_journal_volume                  397
_journal_year                    2013
_chemical_formula_moiety         'C28 H32 Ba2 Cd N6 O18'
_chemical_formula_sum            'C28 H32 Ba2 Cd N6 O18'
_chemical_formula_weight         1127.67
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7647(2)
_cell_length_b                   17.7647(2)
_cell_length_c                   13.3815(3)
_cell_measurement_reflns_used    3851
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1237
_cell_measurement_theta_min      2.2883
_cell_volume                     4222.99(12)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8747
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    2.418
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3711
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0451P)^2^+2.2093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                3381
_reflns_number_total             3711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-397-38-41.cif
_cod_data_source_block           a
_cod_original_cell_volume        4223.00(12)
_cod_original_sg_symbol_H-M      P4(3)2(1)2
_cod_database_code               1513020