A new type of entangled motif: from 2D polyrotaxane layers to a 3D polythreaded framework
Wu, Hua; Liu, Bo; Yang, Jin; Liu, Hai-Yan; Ma, Jian-Fang; CrystEngComm 13 (2011) 3661–; doi:10.1039/c1ce05379e

data_7215440
_publ_section_title
;
 A new type of entangled motif: from 2D polyrotaxane layers to a 3D
 polythreaded framework
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3661
_journal_paper_doi               10.1039/c1ce05379e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C70 H60.50 N14 Ni2 O13.25'
_chemical_formula_sum            'C70 H60.5 N14 Ni2 O13.25'
_chemical_formula_weight         1427.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.783(4)
_cell_angle_beta                 91.032(4)
_cell_angle_gamma                101.706(3)
_cell_formula_units_Z            2
_cell_length_a                   12.4787(4)
_cell_length_b                   15.7475(6)
_cell_length_c                   17.5342(9)
_cell_measurement_reflns_used    12148
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      4.3
_cell_volume                     3360.0(2)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.1146
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22875
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         4.25
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1481
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.965
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_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         12148
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0846P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                6338
_reflns_number_total             12148
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1ce05379e.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_formula_sum        'C70 H60.50 N14 Ni2 O13.25'
_cod_database_code               7215440