Coexisting covalent and noncovalent nets: parallel interpenetration of a puckered rectangular coordination polymer and aromatic noncovalent nets
Lu, Jianjiang; Moulton, Brian; Zaworotko, Michael J.; Bourne, Susan A.; Chemical Communications  (2001) 861–; doi:10.1039/b102153m

data_7115072
_publ_section_title
;
 Coexisting covalent and noncovalent nets: parallel interpenetration of a
 puckered rectangular coordination polymer and aromatic noncovalent nets
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              861
_journal_paper_doi               10.1039/b102153m
_journal_year                    2001
_chemical_formula_sum            'C30 H36 N2 O9 Zn'
_chemical_formula_weight         633.98
_chemical_name_systematic
; 
[1,3-benzenedicarboxylate-1,2-bis(4-pyridyl)ethane-zinc(II)] 1,4-dioxane
solvate   
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.781(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5454(13)
_cell_length_b                   20.202(2)
_cell_length_c                   14.2392(17)
_cell_measurement_temperature    173(2)
_cell_volume                     3012.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0927
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17393
_diffrn_reflns_theta_full        28.80
_diffrn_reflns_theta_max         28.80
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.871
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.744
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.744
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^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         0.1096
_reflns_number_gt                4473
_reflns_number_total             7140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102153m.txt
_cod_data_source_block           1e
_cod_original_sg_symbol_H-M      'P 1 2(1)/n 1'
_cod_database_code               7115072