Effect of Anions on the Self-Assembly of Cd(II)-Containing Coordination Polymers Based on a Novel Flexible Tetrakis(imidazole) Ligand
Bai, Hong-Ye; Ma, Jian-Fang; Yang, Jin; Liu, Ying-Ying; Hua-Wu,; Ma, Ji-Cheng; Crystal Growth & Design 10 (2010) 995–; doi:10.1021/cg901332m

data_4502512
_publ_section_title
;
 Effect of Anions on the Self-Assembly of Cd(II)-Containing Coordination
 Polymers Based on a Novel Flexible Tetrakis(imidazole) Ligand
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              995
_journal_paper_doi               10.1021/cg901332m
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C34 H44 Cd2 N16 O10 S2, 4(H2 O)'
_chemical_formula_sum            'C34 H52 Cd2 N16 O14 S2'
_chemical_formula_weight         1197.84
_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                99.496(2)
_cell_angle_beta                 97.491(2)
_cell_angle_gamma                92.382(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6142(3)
_cell_length_b                   13.2044(4)
_cell_length_c                   16.2359(5)
_cell_measurement_reflns_used    10159
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      4.2
_cell_volume                     2220.56(12)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16799
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         4.23
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         10159
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                8104
_reflns_number_total             10159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901332m_si_002.cif
_cod_data_source_block           Compound-1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2220.56(11)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               4502512