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_4300898
_publ_section_title
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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            'C35 H27 Cd N8 O13'
_chemical_formula_weight         880.05
_chemical_name_systematic
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 ? 

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 103.251(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4030(19)
_cell_length_b                   13.6135(16)
_cell_length_c                   17.400(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3551.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21863
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.696
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7794
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+2.2187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                5295
_reflns_number_total             7794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048634ksi20040929_064210_2.cif
_cod_data_source_block           Compd-2
_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 
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_cod_database_code               4300898