Unprecedented 4- and 6-Connected 2D Coordination Networks Based on 44-Subnet Tectons, Showing Unusual Supramolecular Motifs of Rotaxane and Helix
Lu-Fang Ma; Li-Ya Wang; Miao Du; Stuart R. Batten; Inorganic Chemistry 49 (2010) 365–367; doi:10.1021/ic9019298

data_4314563
_publ_section_title
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 Unprecedented 4- and 6-Connected 2D Coordination Networks Based on
 44-Subnet Tectons, Showing Unusual Supramolecular Motifs of Rotaxane and
 Helix
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              365
_journal_page_last               367
_journal_paper_doi               10.1021/ic9019298
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C49 H54 Co2 N2 O13'
_chemical_formula_weight         996.80
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 97.099(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.974(3)
_cell_length_b                   31.948(4)
_cell_length_c                   14.1566(19)
_cell_measurement_reflns_used    4933
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.51
_cell_measurement_theta_min      2.51
_cell_volume                     9862(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32925
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.9407
_exptl_absorpt_correction_T_min  0.7805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.010
_refine_diff_density_min         -1.989
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         9153
_refine_ls_number_restraints     293
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0909
_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^)+(0.0141P)^2^+11.5833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2432
_refine_ls_wR_factor_ref         0.2750
_reflns_number_gt                6457
_reflns_number_total             9153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9019298_si_003_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314563