A novel 2D bilayer architecture generated via ?-? interactions and host?guest molecular recognition: assembly and structure of {[Cd(Htma)(bpy)(H2O)]�(H2tp)0.5�2H2O}n polymer (tma?=?trimesate, bpy?=?4,4?-bipyridine, tp?=?terephthalate)
Dai, Jing-Cao; Hu, Sheng-Min; Wu, Xin-Tao; Fu, Zhi-Yong; Du, Wen-Xin; Zhang, Han-Hui; Sun, Rui-Qing; New Journal of Chemistry 27 (2003) 914–; doi:10.1039/b300223c

data_7050537
_publ_section_title
;
 A novel 2D bilayer architecture generated via ?-? interactions and
 host?guest molecular recognition: assembly and structure of
 {[Cd(Htma)(bpy)(H2O)]&#xFFFD;(H2tp)0.5&#xFFFD;2H2O}n polymer
 (tma?=?trimesate, bpy?=?4,4?-bipyridine, tp?=?terephthalate)
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              914
_journal_paper_doi               10.1039/b300223c
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C23 H21 Cd N2 O11'
_chemical_formula_weight         613.82
_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                109.5190(10)
_cell_angle_beta                 95.9500(10)
_cell_angle_gamma                105.4250(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1284(4)
_cell_length_b                   11.1119(4)
_cell_length_c                   11.7224(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1171.47(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6120
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7975
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4097
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0866P)^2^+2.9960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1615
_reflns_number_gt                3353
_reflns_number_total             4097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300223c.txt
_cod_data_source_block           d1
_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_cell_volume        1171.47(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050537