Spacer-Directed Selective Assembly of Copper Square or Hexagon and Ring-Stacks or Coordination Nanotubes.
Wu, Xialu; Ding, Nini; Zhang, Wenhua; Xue, Fei; Hor, T. S. Andy; Inorganic chemistry 54 (2015) 6680–6686; doi:10.1021/ic502552y

data_4343480
_publ_section_title
;
 Spacer-Directed Selective Assembly of Copper Square or Hexagon and
 Ring-Stacks or Coordination Nanotubes.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6680
_journal_page_last               6686
_journal_paper_doi               10.1021/ic502552y
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C78 H92 Cl4 Cu4 N12 O32'
_chemical_formula_weight         2105.60
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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                105.772(2)
_cell_angle_beta                 95.212(3)
_cell_angle_gamma                96.396(3)
_cell_formula_units_Z            1
_cell_length_a                   7.1195(9)
_cell_length_b                   17.584(2)
_cell_length_c                   18.791(2)
_cell_measurement_reflns_used    932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.32
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_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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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'
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_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  0.9036
_exptl_absorpt_correction_T_min  0.6823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10212
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_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0735P)^2^+1.4814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                8260
_reflns_number_total             10212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502552y_si_002.cif
_cod_data_source_block           c384
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343476--4343480.cif.
;
_cod_original_cell_volume        2231.6(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4343480