1D Helix, 2D Brick-Wall and Herringbone, and 3D Interpenetration d10 Metal-Organic Framework Structures Assembled from Pyridine-2,6-dicarboxylic AcidN-Oxide
Li-Li Wen; Dong-Bin Dang; Chun-Ying Duan; Yi-Zhi Li; Zheng-Fang Tian; Qing-Jin Meng; Inorganic Chemistry 44 (2005) 7161–7170; doi:10.1021/ic0509985

data_4309712
_publ_section_title
;
1D Helix, 2D Brick-Wall and Herringbone, and 3D Interpenetration
d10 Metal-Organic Framework Structures Assembled from
Pyridine-2,6-dicarboxylic AcidN-Oxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7161
_journal_page_last               7170
_journal_paper_doi               10.1021/ic0509985
_journal_volume                  44
_journal_year                    2005
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C34 H26 N6 O12 Zn2, 3(H2 O)'
_chemical_formula_sum            'C34 H32 N6 O15 Zn2'
_chemical_formula_weight         895.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 99.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.825(2)
_cell_length_b                   16.860(3)
_cell_length_c                   11.004(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1983.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16300
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.050(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7765
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0540P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                6731
_reflns_number_total             7765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0509985rom20050721_113052.cif
_cod_data_source_block           123
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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        1983.4(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4309712