Anion-dependent assembly and solvent-mediated structural transformations of three Cd(ii) coordination polymers based on 1H-imidazole-4-carboxylic acid
Cai, Song-Liang; Pan, Mei; Zheng, Sheng-Run; Tan, Jing-Bo; Fan, Jun; Zhang, Wei-Guang; CrystEngComm 14 (2012) 2308–; doi:10.1039/c2ce06129e

data_7207404
_publ_section_title
;
 Anion-dependent assembly and solvent-mediated structural transformations
 of three Cd(ii) coordination polymers based on 1H-imidazole-4-carboxylic
 acid
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              2308
_journal_paper_doi               10.1039/c2ce06129e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C8 H10 Cd2 N4 O10 S'
_chemical_formula_weight         579.06
_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                84.001(3)
_cell_angle_beta                 89.051(3)
_cell_angle_gamma                66.246(3)
_cell_formula_units_Z            2
_cell_length_a                   6.3478(17)
_cell_length_b                   7.609(2)
_cell_length_c                   17.406(5)
_cell_measurement_reflns_used    2792
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.94
_cell_volume                     765.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3886
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    2.979
_exptl_absorpt_correction_T_max  0.4491
_exptl_absorpt_correction_T_min  0.3974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         2.529
_refine_diff_density_min         -1.964
_refine_diff_density_rms         0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0907P)^2^+18.3555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1877
_reflns_number_gt                2438
_reflns_number_total             2683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06129e.txt
_cod_data_source_block           cslCd3
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7207404