Flexible Ligands and Structural Diversity: Isomerism in Cd(NO3)2 Coordination Polymers
David B. Cordes; Andrew S. Bailey; Paula L. Caradoc-Davies; Duncan H. Gregory; Lyall R. Hanton; Kitty Lee; Mark D. Spicer; Inorganic Chemistry 44 (2005) 2544–2552; doi:10.1021/ic048473k

data_4308971
_publ_contact_author             'Hanton, Lyall R.'
_publ_contact_author_email       lhanton@alkali.otago.ac.nz
_publ_section_title
;
Flexible Ligands and Structural Diversity: Isomerism in
Cd(NO3)2 Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2544
_journal_page_last               2552
_journal_paper_doi               10.1021/ic048473k
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C20 H20 Cd1 N4 O6 S2,C1 H2 Cl2'
_chemical_formula_sum            'C21 H22 Cd Cl2 N4 O6 S2'
_chemical_formula_weight         673.88
_chemical_name_common            Cd(L1)(NO3)2
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-10-01T12:45:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                102.0760(10)
_cell_angle_beta                 91.9090(10)
_cell_angle_gamma                112.3080(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7818(2)
_cell_length_b                   12.0119(2)
_cell_length_c                   12.6382(4)
_cell_measurement_reflns_used    3604
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     1332.95(6)
_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      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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      0.096496
_diffrn_orient_matrix_UB_12      0.015364
_diffrn_orient_matrix_UB_13      -0.0309006
_diffrn_orient_matrix_UB_21      0.0427253
_diffrn_orient_matrix_UB_22      -0.0143229
_diffrn_orient_matrix_UB_23      0.0663948
_diffrn_orient_matrix_UB_31      -0.0355811
_diffrn_orient_matrix_UB_32      -0.0902818
_diffrn_orient_matrix_UB_33      -0.0358819
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8103
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.41
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.5661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                4527
_reflns_number_total             6054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048473ksi20041101_095811_2.cif
_cod_data_source_block           '[Cd(L1)(NO3)2].CH2Cl2'
_cod_original_cell_volume        1332.95(5)
_cod_original_formula_sum        'C21 H22 Cd1 Cl2 N4 O6 S2'
_cod_database_code               4308971