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_4308972
_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_formula_sum            'C34 H36 Cd1.5 N8 O9 S3'
_chemical_formula_weight         965.49
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.141(5)
_cell_angle_beta                 89.839(5)
_cell_angle_gamma                89.758(5)
_cell_formula_units_Z            2
_cell_length_a                   12.463(5)
_cell_length_b                   12.611(5)
_cell_length_c                   12.999(5)
_cell_measurement_reflns_used    5679
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.11
_cell_volume                     2023.9(14)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.1025
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25695
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        <4%
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.7688
_exptl_absorpt_correction_T_min  0.2960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.437
_refine_diff_density_min         -2.990
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0949
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1465P)^2^+8.4385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2540
_refine_ls_wR_factor_ref         0.2666
_reflns_number_gt                7166
_reflns_number_total             8107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048473ksi20041101_095811_3.cif
_cod_data_source_block           '[Cd(L1)(NO3)2].4/3CH3CN'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C34 H36 Cd1.50 N8 O9 S3'
_cod_database_code               4308972