A Noninterpenetrated 1D Molecular Ladder and 2D Butterfly Network: Effect of Positional Isomerism of Semirigid Bis(pyridylmethyl)pyromellitic Diimide Ligands on the Architecture of Their Metal(II) Complexes
Xing-Qiang Lü; Ji-Jun Jiang; Hans-Conrad zur Loye; Bei-Sheng Kang; Cheng-Yong Su; Inorganic Chemistry 44 (2005) 1810–1817; doi:10.1021/ic048634k

data_4300899
_publ_section_title
;

A Noninterpenetrated 1D Molecular Ladder and 2D Butterfly Network: Effect

of Positional Isomerism of Semirigid Bis(pyridylmethyl)pyromellitic Diimide

Ligands on the Architecture of Their Metal(II) Complexes

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1810
_journal_page_last               1817
_journal_paper_doi               10.1021/ic048634k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C34 H26 N8 O13 Zn'
_chemical_formula_weight         820.00
_chemical_name_systematic
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 ? 

;
_space_group_IT_number           14
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_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                 103.427(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.361(4)
_cell_length_b                   13.388(4)
_cell_length_c                   17.105(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3421.5(17)
_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_measurement_device_type  'Bruker CCD'
_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  0.0297
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20845
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1680
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+2.1887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                5153
_reflns_number_total             7460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048634ksi20040929_064210_3.cif
_cod_data_source_block           Compd-3
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3421.6(17)
_cod_database_code               4300899