Guest-Induced Irreversible Sliding in a Flexible 2D Rectangular Grid with Selective Sorption Characteristics
K. L. Gurunatha; Tapas Kumar Maji; Inorganic Chemistry 48 (2009) 10886–10888; doi:10.1021/ic901804a

data_4303770
_publ_section_title
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Guest-Induced Irreversible Sliding in a Flexible 2D Rectangular Grid with
Selective Sorption Characteristics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10886
_journal_page_last               10888
_journal_paper_doi               10.1021/ic901804a
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C28 H32 Cu2 N2 O9'
_chemical_formula_weight         667.66
_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  '-P 1'
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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                111.759(2)
_cell_angle_beta                 96.228(2)
_cell_angle_gamma                100.746(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5387(2)
_cell_length_b                   9.2448(3)
_cell_length_c                   10.4427(3)
_cell_measurement_temperature    293(2)
_cell_volume                     737.79(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
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_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14922
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.9827
_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.773
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_refine_ls_number_parameters     245
_refine_ls_number_reflns         3466
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_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0874P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                2162
_reflns_number_total             3466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901804a_si_002.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4303770