Metal-organic frameworks incorporating Cu3(mu3-OH) clusters.
Lysenko, Andrey B.; Govor, Evgen V.; Krautscheid, Harald; Domasevitch, Konstantin V.; Dalton transactions (Cambridge, England : 2003)  (2006) 3772–3776; doi:10.1039/b604804h

data_7007420
_publ_section_title
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 Metal-organic frameworks incorporating Cu3(mu3-OH) clusters.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3772
_journal_page_last               3776
_journal_paper_doi               10.1039/b604804h
_journal_year                    2006
_chemical_formula_sum            'C12 H24 Cl7 Cu6 N18 O8.5'
_chemical_formula_weight         1185.88
_chemical_name_common
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Hexachloro Dihydroxo Tetraaqua mu-3-Hydroxotricopper(ii) mu-3-
Oxotricopper(ii) Complex with 4,4'-(1,2,4-bitriazole), Chloride
Semihydrate
;
_chemical_name_systematic
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Hexachloro Dihydroxo Tetraaqua mu-3-Hydroxotricopper(II)
mu-3-Oxotricopper(II) Complex with 4,4'-(1,2,4-bitriazole),
Chloride Semihydrate
;
_space_group_IT_number           228
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4ud 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 c :2'
_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                90.00
_cell_formula_units_Z            32
_cell_length_a                   30.0968(12)
_cell_length_b                   30.0968(12)
_cell_length_c                   30.0968(12)
_cell_measurement_reflns_used    8263
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      4.31
_cell_volume                     27262.2(19)
_computing_cell_refinement       'IPDS Software (Stoe & Cie GmbH, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie GmbH, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie GmbH, 2000)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'phi oscillation 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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8263
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         4.31
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.297
_exptl_absorpt_correction_T_max  0.8840
_exptl_absorpt_correction_T_min  0.6110
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             18656
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.366
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0483
_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^)+(0.1006P)^2^+365.3029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                932
_reflns_number_total             1078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604804h.txt
_cod_data_source_block           xtal21d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_sg_symbol_H-M      Fd-3c
_cod_original_formula_sum        'C12 H24 Cl7 Cu6 N18 O8.50'
_cod_database_code               7007420