Metal disordering Cu(ii) supramolecular polymers constructed from a tripodal ligand possessing two different functional groups
Wang, Su-Na; Bai, Junfeng; Li, Yi-Zhi; Scheer, Manfred; You, Xiao-Zeng; CrystEngComm 9 (2007) 228–; doi:10.1039/b616315g

data_7202597
_publ_section_title
;
 Metal disordering Cu(ii) supramolecular polymers constructed from a
 tripodal ligand possessing two different functional groups
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              228
_journal_paper_doi               10.1039/b616315g
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C252 H368 Cu18 N24 O178'
_chemical_formula_weight         7725.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   28.937(3)
_cell_length_b                   28.937(3)
_cell_length_c                   10.6939(14)
_cell_measurement_reflns_used    8779
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.36
_cell_volume                     7754.9(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            35290
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.81
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             3994
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.986
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           fullcycle
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_refine_ls_number_reflns         10172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0619
_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^)+(0.08P)^2^+1.95P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                7040
_reflns_number_total             10172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616315g.txt
_cod_data_source_block           250714a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 
;
_cod_original_cell_volume        7754.7(14)
_cod_original_sg_symbol_Hall     '-P 3 '
_cod_original_sg_symbol_H-M      'P-3 '
_cod_database_code               7202597