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_7007421
_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            'C28 H42 Br10 Cu6 N42 O8'
_chemical_formula_weight         2275.38
_chemical_name_common
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Bis(mu-3-hydroxotricopper(ii)) heptakis(4,4'-bi(1,2,4-
triazole)) Decabromide Hexahydrate
;
_chemical_name_systematic
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Bis[mu-3-hydroxotricopper(II)] heptakis[4,4'-bi(1,2,4-triazole)]
Decabromide Hexahydrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 109.555(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9996(11)
_cell_length_b                   21.0665(17)
_cell_length_c                   15.6477(17)
_cell_measurement_temperature    213(2)
_cell_volume                     3727.4(7)
_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 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0697
_diffrn_reflns_av_sigmaI/netI    0.1117
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11860
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         4.24
_exptl_absorpt_coefficient_mu    7.110
_exptl_absorpt_correction_T_max  0.4804
_exptl_absorpt_correction_T_min  0.4010
_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    2.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.00046(13)
_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   0.817
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.817
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0583P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                2208
_reflns_number_total             3893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604804h.txt
_cod_data_source_block           xtal28s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        3727.4(6)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7007421