Assembly of a 3D nanoporous framework [Cu6(OH)4(tib)8]n8+ from Cu(ii) and the flexible tripodal ligand tib
Liu, Hong-Ke; Tan, Hai-Yan; Liao, Sen; Xiao, Wen; Zhang, Hua-Xin; Yu, Xiao-Lan; Kang, Bei-Sheng; Cai, Ji-Wen; Zhou, Zhong-Yuan; Chan, Albert S. C.; Chemical Communications  (2001) 1008–; doi:10.1039/b100325i

data_7114946
_publ_section_title
;
 Assembly of a 3D nanoporous framework [Cu6(OH)4(tib)8]n8+ from Cu(ii) and
 the flexible tripodal ligand tib
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              1008
_journal_paper_doi               10.1039/b100325i
_journal_year                    2001
_chemical_formula_sum            'C37 H54 Cu1.5 N12 O9.5'
_chemical_formula_weight         914.23
_chemical_name_common            {Cu6(tib)8(OH)4](OH)8.4CH3OH.22H2O
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.074(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.662(2)
_cell_length_b                   23.197(4)
_cell_length_c                   18.914(4)
_cell_measurement_reflns_used    859
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.91
_cell_measurement_theta_min      4.15
_cell_volume                     5630.0(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(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'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0967
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27562
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_correction_T_min  0.9123
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1918
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0007(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         9552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1670
_refine_ls_R_factor_gt           0.0920
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2710
_refine_ls_wR_factor_ref         0.3207
_reflns_number_gt                4316
_reflns_number_total             9552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100325i.txt
_cod_data_source_block           cu.cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        5630.1(17)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C37 H54 Cu1.50 N12 O9.50'
_cod_database_code               7114946