Poly[[[μ-1,1'-(butane-1,4-diyl)diimidazole-κ^2^<i>N</i>:<i>N</i>'](μ-cyclohexane-1,4-dicarboxylato-κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^,<i>O</i>^4'^)cadmium(II)] hemihydrate]: a parallel interpenetrating two-dimensional (4,4) network
Zhou, Shi; Liu, Bo; Li, Chuan-Bi; Acta Crystallographica Section C 65 (2009) m107–m109; doi:10.1107/S0108270109002674

data_2016983
_publ_section_title
;Poly[[[\m-1,1'-(butane-1,4-diyl)diimidazole-\k^2^<i>N</i>:<i>N</i>'](\m-cyclohexane-1,4-dicarboxylato-\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^,<i>O</i>^4'^)cadmium(II)]
 hemihydrate]: a parallel interpenetrating two-dimensional (4,4) network
;
_journal_coeditor_code           SK3286
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m107
_journal_page_last               m109
_journal_paper_doi               10.1107/S0108270109002674
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C8 H10 O4) (C10 H14 N4)], 0.5H2 O'
_chemical_formula_moiety         'C18 H24 Cd N4 O4, 0.5(H2 O)'
_chemical_formula_sum            'C18 H25 Cd N4 O4.5'
_chemical_formula_weight         481.82
_chemical_name_systematic
;
Poly[[[\m-1,1'-(butane-1,4-diyl)diimidazole-\k^2^<i>N</i>:<i>N</i>']\
(\m-cyclohexane-1,4-dicarboxylato-\
\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^,<i>O</i>^4'^)cadmium(II)]
hemihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.864(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.468(4)
_cell_length_b                   12.339(5)
_cell_length_c                   17.817(8)
_cell_measurement_reflns_used    3999
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      1.08
_cell_volume                     2061.9(15)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008))'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11154
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3999
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.4711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                3391
_reflns_number_total             3999
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3286.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        2061.8(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H25 Cd N4 O4.50'
_cod_database_code               2016983
_cod_database_fobs_code          2016983