Six-Coordinated Cd(II) Centers as Four- or Six-Connected Nodes in Coordination Polymer Networks Containing Bis(4-pyridyl)amine
Cordes, David B.; Hanton, Lyall R.; Spicer, Mark D.; Crystal Growth & Design 7 (2007) 328–; doi:10.1021/cg0604632

data_4503920
_publ_section_title
;
 Six-Coordinated Cd(II) Centers as Four- or Six-Connected Nodes in
 Coordination Polymer Networks Containing Bis(4-pyridyl)amine
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              328
_journal_paper_doi               10.1021/cg0604632
_journal_volume                  7
_journal_year                    2007
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C40 H40 Cd2 N14 O8, 2(N O3)'
_chemical_formula_sum            'C40 H40 Cd2 N16 O14'
_chemical_formula_weight         1193.68
_chemical_name_common            'Compound 2 dccdb'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2005-10-25T23:11:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 132.762(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.0569(12)
_cell_length_b                   16.0840(8)
_cell_length_c                   16.5679(6)
_cell_measurement_reflns_used    4632
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     4706.6(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.546932E-1
_diffrn_orient_matrix_UB_12      0.135206E-1
_diffrn_orient_matrix_UB_13      0.623604E-1
_diffrn_orient_matrix_UB_21      -0.144469E-1
_diffrn_orient_matrix_UB_22      0.552796E-1
_diffrn_orient_matrix_UB_23      0.86904E-2
_diffrn_orient_matrix_UB_31      -0.23617E-2
_diffrn_orient_matrix_UB_32      -0.250383E-1
_diffrn_orient_matrix_UB_33      0.528612E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.1095
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9089
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881.  3710 Friedel pairs'
_refine_ls_abs_structure_Flack   0.55(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9082
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0217P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                6128
_reflns_number_total             9082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0604632si20060717_104158.cif
_cod_data_source_block           dccdb
_cod_original_sg_symbol_H-M      ' C c'
_cod_database_code               4503920