An unusual polycatenating network self-assembled by the 2D →2D parallel →3D parallel interpenetration of coordinative and hydrogen-bonded (6,3) motifs
Wang, Suna; Li, Dacheng; Dou, Jianmin; Wang, Daqi; Acta Crystallographica Section C 66 (2010) m118–m121; doi:10.1107/S0108270110009984

data_2017591
_publ_section_title
;
 An unusual polycatenating network self-assembled by the 2D
 \\rightarrow 2D parallel \\rightarrow 3D parallel interpenetration of
 coordinative and hydrogen-bonded (6,3) motifs
;
_journal_coeditor_code           BM3089
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m118
_journal_page_last               m121
_journal_paper_doi               10.1107/S0108270110009984
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cd2 (C12 H10 O9)2 (C12 H10 N2) (H2 O)4] , C12 H10 N2 , 2H2 O'
_chemical_formula_moiety         'C36 H38 Cd2 N2 O22 , C12 H10 N2 , 2H2 O'
_chemical_formula_sum            'C48 H52 Cd2 N4 O24'
_chemical_formula_weight         1293.74
_chemical_name_systematic
;
<i>catena</i>-poly[[[bis[diaquacadmium(II)]-\m~2~-<i>trans</i>-1,2-
bis(4-pyridyl)ethene]bis{\m~2~-2,2'-[(5-carboxymethoxy-<i>m</i>-
phenylene)dioxy]diacetato}] <i>trans</i>-1,2-bis(4-pyridyl)ethene solvate
dihydrate]
;
_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           SHELXL97
_cell_angle_alpha                69.3620(10)
_cell_angle_beta                 79.777(2)
_cell_angle_gamma                74.4510(10)
_cell_formula_units_Z            1
_cell_length_a                   10.8627(9)
_cell_length_b                   11.1883(9)
_cell_length_c                   11.3773(11)
_cell_measurement_reflns_used    3568
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.56
_cell_volume                     1241.35(19)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.058
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6314
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.596
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4315
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0318
_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^)+(0.034P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                3814
_reflns_number_total             4315
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3089.cif
_cod_data_source_block           I
_cod_database_code               2017591
_cod_database_fobs_code          2017591