A new Cd4-2,4-pyridinedicarboxylate layered coordination polymer consisting of intralayer cavities and reversible network self-adaptation upon dehydration/moisture-absorption
Liu, Yen-Hsiang; Fang, Hsiao-Ping; Jhang, Pei-Ci; Peng, Chia-Chien; Chien, Po-Hsiu; Yang, Hsiao-Ching; Huang, Yun-Chieh; Lo, Yu-Lin; CrystEngComm 12 (2010) 1779–; doi:10.1039/b920419a

data_7212134
_publ_section_title
;
 A new Cd4-2,4-pyridinedicarboxylate layered coordination polymer
 consisting of intralayer cavities and reversible network self-adaptation
 upon dehydration/moisture-absorption
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1779
_journal_paper_doi               10.1039/b920419a
_journal_volume                  12
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C14 H10 Cd2 N2 O10, H2 O'
_chemical_formula_sum            'C14 H12 Cd2 N2 O11'
_chemical_formula_weight         609.06
_chemical_name_common            SP52
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-08-15T00:00:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.141(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3491(4)
_cell_length_b                   9.3741(3)
_cell_length_c                   13.6106(4)
_cell_measurement_reflns_used    7375
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     1693.40(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.16679E-1
_diffrn_orient_matrix_UB_12      -0.978771E-1
_diffrn_orient_matrix_UB_13      -0.260276E-1
_diffrn_orient_matrix_UB_21      0.328668E-1
_diffrn_orient_matrix_UB_22      0.223905E-1
_diffrn_orient_matrix_UB_23      -0.608418E-1
_diffrn_orient_matrix_UB_31      0.65714E-1
_diffrn_orient_matrix_UB_32      -0.36041E-1
_diffrn_orient_matrix_UB_33      0.328857E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8315
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.26
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  0.5969
_exptl_absorpt_correction_T_min  0.4898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.81
_refine_diff_density_min         -1.776
_refine_diff_density_rms         0.494
_refine_ls_extinction_coef       0.0088(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0762P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                2509
_reflns_number_total             2980
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b920419a.txt
_cod_data_source_block           p21n
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7212134