#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:10:05 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179778 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/74/7007421.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7007421
loop_
_publ_author_name
'Lysenko, Andrey B.'
'Govor, Evgen V.'
'Krautscheid, Harald'
'Domasevitch, Konstantin V.'
_publ_section_title
;
 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
;
Bis(mu-3-hydroxotricopper(ii)) heptakis(4,4'-bi(1,2,4-
triazole)) Decabromide Hexahydrate
;
_chemical_name_systematic
;
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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0583P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.24235(7) 0.08181(3) 0.16413(6) 0.0289(2) Uani 1 1 d . . .
Cu2 Cu 0.00936(8) 0.0000 0.17987(6) 0.0163(2) Uani 1 2 d S . .
Br1 Br -0.33108(13) 0.10828(5) -0.01287(6) 0.0860(6) Uani 0.877(3) 1 d P . .
Br1A Br -0.2722(9) 0.1780(4) -0.0751(6) 0.082(4) Uani 0.123(3) 1 d P . .
Br2 Br 0.0000 0.0000 0.0000 0.0431(4) Uani 1 4 d S . .
Br3 Br -0.60026(7) 0.16880(3) 0.29950(6) 0.0539(3) Uani 1 1 d . . .
O1 O -0.1704(5) 0.0000 0.1361(3) 0.0188(11) Uani 1 2 d S . .
H1B H -0.1898 0.0000 0.0786 0.023 Uiso 1 2 d SR . .
N1 N -0.3714(4) 0.03314(19) 0.1889(3) 0.0208(10) Uani 1 1 d . . .
N2 N -0.5238(6) 0.0000 0.2188(4) 0.0214(14) Uani 1 2 d S . .
N3 N -0.0895(4) 0.1283(2) 0.1830(4) 0.0310(12) Uani 1 1 d . . .
N4 N 0.0105(4) 0.0954(2) 0.1859(3) 0.0238(10) Uani 1 1 d . . .
N5 N 0.0518(5) 0.1948(2) 0.2067(4) 0.0381(14) Uani 1 1 d . . .
N6 N -0.3055(5) 0.1611(2) 0.2045(4) 0.0382(14) Uani 1 1 d . . .
N7 N -0.2731(5) 0.1720(2) 0.2970(5) 0.0452(16) Uani 1 1 d . . .
N8 N -0.3837(5) 0.2489(2) 0.2247(5) 0.0395(15) Uani 1 1 d . . .
N9 N 0.1884(6) 0.0000 0.2224(4) 0.0219(15) Uani 1 2 d S . .
N10 N 0.2493(6) 0.0000 0.3151(5) 0.0301(17) Uani 1 2 d S . .
N11 N 0.3724(6) 0.0000 0.2397(5) 0.0217(14) Uani 1 2 d S . .
N12 N -0.0218(7) 0.0000 0.3161(5) 0.0377(19) Uani 1 2 d S . .
N13 N -0.1189(8) 0.0447(4) 0.3135(6) 0.022(2) Uani 0.50 1 d P . .
N14 N -0.0168(8) 0.0255(4) 0.4535(6) 0.0213(19) Uani 0.50 1 d P . .
C1 C -0.4642(5) 0.0521(3) 0.2070(4) 0.0257(13) Uani 1 1 d . . .
H1A H -0.4858 0.0941 0.2112 0.031 Uiso 1 1 d R . .
C2 C -0.0630(6) 0.1879(3) 0.1962(6) 0.0433(18) Uani 1 1 d . . .
H2A H -0.1147 0.2203 0.1982 0.052 Uiso 1 1 d R . .
C3 C 0.0965(6) 0.1363(3) 0.2001(5) 0.0334(15) Uani 1 1 d . . .
H3A H 0.1742 0.1272 0.2048 0.040 Uiso 1 1 d R . .
C4 C -0.3207(7) 0.2250(3) 0.3069(6) 0.0471(19) Uani 1 1 d . . .
H4A H -0.3133 0.2440 0.3622 0.056 Uiso 1 1 d R . .
C5 C -0.3715(6) 0.2076(3) 0.1628(5) 0.0380(16) Uani 1 1 d . . .
H5A H -0.4051 0.2119 0.1002 0.046 Uiso 1 1 d R . .
C6 C 0.3610(8) 0.0000 0.3231(6) 0.033(2) Uani 1 2 d S . .
H6A H 0.4235 0.0000 0.3778 0.040 Uiso 1 2 d SR . .
C7 C 0.2617(7) 0.0000 0.1766(5) 0.0203(16) Uani 1 2 d S . .
H7A H 0.2425 0.0000 0.1139 0.024 Uiso 1 2 d SR . .
C8 C -0.1153(11) 0.0557(5) 0.3964(7) 0.022(2) Uani 0.50 1 d P . .
C9 C 0.0409(8) 0.0000 0.4026(5) 0.030(2) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 161.4(2) . . ?
N1 Cu1 N6 88.12(19) . . ?
N3 Cu1 N6 88.3(2) . . ?
N1 Cu1 O1 91.12(18) . . ?
N3 Cu1 O1 90.70(18) . . ?
N6 Cu1 O1 174.5(2) . . ?
N1 Cu1 N13 84.9(3) . . ?
N3 Cu1 N13 77.5(3) . . ?
N6 Cu1 N13 97.8(3) . . ?
O1 Cu1 N13 76.7(3) . . ?
N1 Cu1 Br1 104.02(14) . . ?
N3 Cu1 Br1 94.46(16) . . ?
N6 Cu1 Br1 95.20(18) . . ?
O1 Cu1 Br1 90.23(14) . . ?
N13 Cu1 Br1 164.4(2) . . ?
N4 Cu2 N4 174.8(3) . 6 ?
N4 Cu2 N9 89.68(14) . . ?
N4 Cu2 N9 89.68(14) 6 . ?
N4 Cu2 O1 90.34(14) . . ?
N4 Cu2 O1 90.34(14) 6 . ?
N9 Cu2 O1 179.5(2) . . ?
N4 Cu2 N12 87.52(14) . . ?
N4 Cu2 N12 87.52(14) 6 . ?
N9 Cu2 N12 100.4(3) . . ?
O1 Cu2 N12 80.1(2) . . ?
N4 Cu2 Br2 92.58(14) . . ?
N4 Cu2 Br2 92.58(14) 6 . ?
N9 Cu2 Br2 90.68(19) . . ?
O1 Cu2 Br2 88.86(15) . . ?
N12 Cu2 Br2 169.0(2) . . ?
Cu2 Br2 Cu2 180.00(4) . 5 ?
Cu2 O1 Cu1 113.91(15) . 6 ?
Cu2 O1 Cu1 113.91(15) . . ?
Cu1 O1 Cu1 115.3(3) 6 . ?
C1 N1 N1 107.8(3) . 6 ?
C1 N1 Cu1 131.3(4) . . ?
N1 N1 Cu1 120.83(12) 6 . ?
C1 N2 C1 108.1(7) 6 . ?
C1 N2 N11 126.0(3) 6 1_455 ?
C1 N2 N11 126.0(3) . 1_455 ?
C2 N3 N4 108.6(5) . . ?
C2 N3 Cu1 131.2(4) . . ?
N4 N3 Cu1 120.2(3) . . ?
C3 N4 N3 107.7(4) . . ?
C3 N4 Cu2 131.4(4) . . ?
N3 N4 Cu2 120.7(3) . . ?
C2 N5 C3 107.9(5) . . ?
C2 N5 N8 126.6(5) . 8 ?
C3 N5 N8 125.4(5) . 8 ?
C5 N6 N7 108.2(6) . . ?
C5 N6 Cu1 134.4(6) . . ?
N7 N6 Cu1 117.4(4) . . ?
C4 N7 N6 106.8(6) . . ?
C5 N8 C4 106.6(5) . . ?
C5 N8 N5 126.2(6) . 8_455 ?
C4 N8 N5 127.2(6) . 8_455 ?
C7 N9 N10 110.9(7) . . ?
C7 N9 Cu2 130.8(5) . . ?
N10 N9 Cu2 118.3(5) . . ?
C6 N10 N9 105.4(7) . . ?
C6 N11 C7 108.0(7) . . ?
C6 N11 N2 127.8(7) . 1_655 ?
C7 N11 N2 124.2(7) . 1_655 ?
C9 N12 N13 101.6(6) . 6 ?
C9 N12 N13 101.6(6) . . ?
N13 N12 N13 78.5(8) 6 . ?
C9 N12 Cu2 138.4(7) . . ?
N13 N12 Cu2 110.3(5) 6 . ?
N13 N12 Cu2 110.3(5) . . ?
C8 N13 N12 108.7(8) . . ?
C8 N13 N13 100.2(6) . 6 ?
N12 N13 N13 50.8(4) . 6 ?
C8 N13 Cu1 134.6(7) . . ?
N12 N13 Cu1 116.6(6) . . ?
N13 N13 Cu1 108.7(2) 6 . ?
N14 N14 C9 66.2(4) 6 . ?
N14 N14 N14 90.000(2) 6 2_556 ?
C9 N14 N14 127.3(10) . 2_556 ?
N14 N14 C8 117.5(6) 6 . ?
C9 N14 C8 107.7(8) . . ?
N14 N14 C8 124.9(10) 2_556 . ?
N14 N14 N14 52.0(6) 6 5_556 ?
C9 N14 N14 103.3(8) . 5_556 ?
N14 N14 N14 38.0(6) 2_556 5_556 ?
C8 N14 N14 137.3(11) . 5_556 ?
N1 C1 N2 108.1(5) . . ?
N3 C2 N5 108.2(5) . . ?
N4 C3 N5 107.5(6) . . ?
N7 C4 N8 109.7(7) . . ?
N6 C5 N8 108.8(7) . . ?
N10 C6 N11 109.8(7) . . ?
N9 C7 N11 105.9(7) . . ?
N13 C8 N14 107.4(10) . . ?
N12 C9 N14 112.6(8) . . ?
N12 C9 N14 112.6(8) . 6 ?
N14 C9 N14 47.6(8) . 6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.000(5) . ?
Cu1 N3 2.012(5) . ?
Cu1 N6 2.021(5) . ?
Cu1 O1 2.040(3) . ?
Cu1 N13 2.440(9) . ?
Cu1 Br1 2.6724(13) . ?
Cu2 N4 2.012(4) . ?
Cu2 N4 2.012(4) 6 ?
Cu2 N9 2.025(7) . ?
Cu2 O1 2.033(5) . ?
Cu2 N12 2.284(7) . ?
Cu2 Br2 2.7790(10) . ?
Br2 Cu2 2.7790(10) 5 ?
O1 Cu1 2.040(3) 6 ?
N1 C1 1.301(7) . ?
N1 N1 1.396(8) 6 ?
N2 C1 1.355(6) 6 ?
N2 C1 1.355(6) . ?
N2 N11 1.390(9) 1_455 ?
N3 C2 1.294(7) . ?
N3 N4 1.374(7) . ?
N4 C3 1.305(7) . ?
N5 C2 1.339(8) . ?
N5 C3 1.361(7) . ?
N5 N8 1.394(7) 8 ?
N6 C5 1.292(8) . ?
N6 N7 1.386(8) . ?
N7 C4 1.287(8) . ?
N8 C5 1.345(9) . ?
N8 C4 1.352(10) . ?
N8 N5 1.394(6) 8_455 ?
N9 C7 1.308(10) . ?
N9 N10 1.388(9) . ?
N10 C6 1.303(12) . ?
N11 C6 1.357(11) . ?
N11 C7 1.364(10) . ?
N11 N2 1.390(9) 1_655 ?
N12 C9 1.310(10) . ?
N12 N13 1.488(10) 6 ?
N12 N13 1.488(10) . ?
N13 C8 1.304(13) . ?
N13 N13 1.882(18) 6 ?
N14 N14 1.074(17) 6 ?
N14 C9 1.331(12) . ?
N14 N14 1.374(17) 2_556 ?
N14 C8 1.376(14) . ?
N14 N14 1.744(17) 5_556 ?
C9 N14 1.331(12) 6 ?
