#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:21:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180423 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/92/7209215.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_7209215
loop_
_publ_author_name
'Lee, Haeri'
'Noh, Tae Hwan'
'Jung, Ok-Sang'
_publ_section_title
;
 Construction of kagome-type networks via tridentate ligand: structural
 properties as alcohol reservoir
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1832
_journal_paper_doi               10.1039/c2ce26531a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C23 H30 Br2 Cu N4 O4'
_chemical_formula_weight         649.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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            9
_cell_length_a                   25.4049(3)
_cell_length_b                   25.4049(3)
_cell_length_c                   10.6802(2)
_cell_measurement_reflns_used    2819
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.66
_cell_volume                     5969.60(15)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'φ and ω 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  0.0942
_diffrn_reflns_av_sigmaI/netI    0.1062
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11714
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    3.870
_exptl_absorpt_correction_T_max  0.4445
_exptl_absorpt_correction_T_min  0.3706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2943
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.343(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4491
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0590
_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/[σ²(Fo²)+(0.0639P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                3399
_reflns_number_total             4491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26531a.txt
_cod_data_source_block           xx
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5969.59(15)
_cod_original_sg_symbol_H-M      R3
_cod_database_code               7209215
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
Cu1 Cu 0.18193(5) 0.36423(5) 0.82099(12) 0.0231(3) Uani 1 1 d .
Br1 Br 0.16778(4) 0.35292(4) 1.04884(9) 0.0274(2) Uani 1 1 d .
Br2 Br 0.20286(4) 0.38556(4) 0.60051(10) 0.0301(2) Uani 1 1 d .
N1 N 0.2590(3) 0.3633(3) 0.8435(7) 0.0207(16) Uani 1 1 d .
N2 N 0.1397(3) 0.1527(3) 0.9104(8) 0.0268(18) Uani 1 1 d .
H2N H 0.1532 0.1271 0.9207 0.032 Uiso 1 1 calc R
N3 N 0.0947(3) 0.3395(3) 0.7945(7) 0.0222(16) Uani 1 1 d .
N4 N 0.1815(3) 0.5292(3) 0.9043(8) 0.0245(18) Uani 1 1 d .
H4N H 0.1759 0.5592 0.9282 0.029 Uiso 1 1 calc R
O1 O 0.0609(3) 0.1638(3) 0.8549(9) 0.052(2) Uani 1 1 d .
O2 O 0.2481(3) 0.5006(3) 0.8408(7) 0.0373(18) Uani 1 1 d .
C1 C 0.3090(4) 0.4156(4) 0.8747(9) 0.027(2) Uani 1 1 d .
H1 H 0.3052 0.4505 0.8895 0.033 Uiso 1 1 calc R
C2 C 0.3652(4) 0.4208(4) 0.8863(9) 0.026(2) Uani 1 1 d .
H2 H 0.4000 0.4585 0.9070 0.032 Uiso 1 1 calc R
C3 C 0.3697(4) 0.3695(4) 0.8668(9) 0.028(2) Uani 1 1 d .
H3 H 0.4081 0.3719 0.8715 0.034 Uiso 1 1 calc R
C4 C 0.3183(4) 0.3146(4) 0.8403(9) 0.024(2) Uani 1 1 d .
H4 H 0.3207 0.2787 0.8298 0.029 Uiso 1 1 calc R
C5 C 0.2632(4) 0.3128(4) 0.8292(9) 0.022(2) Uani 1 1 d .
C6 C 0.2070(4) 0.2530(4) 0.8039(9) 0.024(2) Uani 1 1 d .
H6A H 0.2167 0.2288 0.7455 0.029 Uiso 1 1 calc R
H6B H 0.1758 0.2601 0.7641 0.029 Uiso 1 1 calc R
C7 C 0.1819(4) 0.2178(4) 0.9266(9) 0.026(2) Uani 1 1 d .
H7A H 0.2165 0.2232 0.9788 0.031 Uiso 1 1 calc R
H7B H 0.1609 0.2358 0.9728 0.031 Uiso 1 1 calc R
C8 C 0.0809(4) 0.1306(4) 0.8801(10) 0.026(2) Uani 1 1 d .
C9 C 0.0409(4) 0.0622(3) 0.8774(8) 0.0205(19) Uani 1 1 d .
C10 C -0.0218(4) 0.0405(4) 0.8778(9) 0.025(2) Uani 1 1 d .
H10 H -0.0366 0.0683 0.8784 0.029 Uiso 1 1 calc R
C11 C 0.0586(4) 0.2790(4) 0.8001(10) 0.029(2) Uani 1 1 d .
H11 H 0.0765 0.2547 0.8170 0.035 Uiso 1 1 calc R
C12 C -0.0040(4) 0.2502(4) 0.7824(10) 0.027(2) Uani 1 1 d .
H12 H -0.0282 0.2072 0.7836 0.032 Uiso 1 1 calc R
C13 C -0.0297(4) 0.2862(4) 0.7629(10) 0.030(2) Uani 1 1 d .
H13 H -0.0725 0.2683 0.7536 0.036 Uiso 1 1 calc R
C14 C 0.0077(4) 0.3490(4) 0.7570(9) 0.026(2) Uani 1 1 d .
H14 H -0.0094 0.3741 0.7426 0.031 Uiso 1 1 calc R
C15 C 0.0704(4) 0.3751(3) 0.7722(8) 0.0183(19) Uani 1 1 d .
C16 C 0.1123(4) 0.4422(4) 0.7694(9) 0.025(2) Uani 1 1 d .
H16A H 0.0920 0.4620 0.7276 0.030 Uiso 1 1 calc R
H16B H 0.1492 0.4516 0.7207 0.030 Uiso 1 1 calc R
C17 C 0.1304(4) 0.4669(4) 0.9024(9) 0.025(2) Uani 1 1 d .
H17A H 0.0951 0.4657 0.9445 0.030 Uiso 1 1 calc R
H17B H 0.1415 0.4404 0.9501 0.030 Uiso 1 1 calc R
C18 C 0.2364(4) 0.5405(4) 0.8699(9) 0.024(2) Uani 1 1 d .
C19 C 0.2861(4) 0.6063(3) 0.8752(9) 0.0192(19) Uani 1 1 d .
C20 C 0.2733(3) 0.6538(4) 0.8737(9) 0.0213(19) Uani 1 1 d .
H20 H 0.2323 0.6449 0.8718 0.026 Uiso 1 1 calc R
O3 O 0.1918(5) 0.7145(4) 1.1601(9) 0.080(3) Uani 1 1 d D
H3A H 0.1958 0.6885 1.1190 0.121 Uiso 1 1 calc R
C22 C 0.2320(7) 0.7354(8) 1.2526(14) 0.113(7) Uani 1 1 d D
H22A H 0.2231 0.7008 1.3085 0.135 Uiso 1 1 calc R
H22B H 0.2251 0.7645 1.3017 0.135 Uiso 1 1 calc R
C21 C 0.2958(9) 0.7651(14) 1.220(2) 0.196(14) Uani 1 1 d D
H21A H 0.3067 0.7344 1.1970 0.294 Uiso 1 1 calc R
H21B H 0.3203 0.7885 1.2921 0.294 Uiso 1 1 calc R
H21C H 0.3037 0.7926 1.1492 0.294 Uiso 1 1 calc R
C23 C 0.1072(8) 0.5662(7) 1.1466(16) 0.106(7) Uani 1 1 d .
H23A H 0.1262 0.5506 1.2044 0.127 Uiso 1 1 calc R
H23B H 0.0724 0.5320 1.1055 0.127 Uiso 1 1 calc R
H23C H 0.0934 0.5903 1.1932 0.127 Uiso 1 1 calc R
O4 O 0.1504(4) 0.6034(4) 1.0544(8) 0.054(2) Uani 1 1 d .
H4A H 0.1323 0.6091 0.9947 0.081 Uiso 1 1 calc R
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
N1 Cu1 N3 163.5(3) .
N1 Cu1 Br2 90.7(2) .
N3 Cu1 Br2 91.0(2) .
N1 Cu1 Br1 88.1(2) .
N3 Cu1 Br1 91.7(2) .
Br2 Cu1 Br1 174.47(6) .
C1 N1 C5 119.1(7) .
C1 N1 Cu1 117.8(6) .
C5 N1 Cu1 123.1(6) .
C8 N2 C7 122.1(7) .
C11 N3 C15 119.8(7) .
C11 N3 Cu1 111.7(5) .
C15 N3 Cu1 128.4(6) .
C18 N4 C17 119.9(7) .
N1 C1 C2 122.6(8) .
C1 C2 C3 117.9(8) .
C2 C3 C4 120.2(8) .
C5 C4 C3 118.8(8) .
N1 C5 C4 121.3(8) .
N1 C5 C6 119.7(7) .
C4 C5 C6 119.0(8) .
C5 C6 C7 110.1(7) .
N2 C7 C6 114.4(8) .
O1 C8 N2 121.8(8) .
O1 C8 C9 121.4(8) .
N2 C8 C9 116.8(8) .
C10 C9 C10 120.0(8) 3
C10 C9 C8 124.5(8) 3
C10 C9 C8 115.5(8) .
C9 C10 C9 120.0(8) 2
N3 C11 C12 123.0(8) .
C13 C12 C11 117.9(8) .
C12 C13 C14 119.1(8) .
C13 C14 C15 120.3(8) .
N3 C15 C14 119.8(7) .
N3 C15 C16 117.8(7) .
C14 C15 C16 122.3(7) .
C15 C16 C17 110.3(7) .
N4 C17 C16 112.3(7) .
O2 C18 N4 123.6(7) .
O2 C18 C19 120.6(8) .
N4 C18 C19 115.7(7) .
C20 C19 C20 119.5(8) 2_665
C20 C19 C18 118.4(7) 2_665
C20 C19 C18 122.0(7) .
C19 C20 C19 120.5(8) 3_565
O3 C22 C21 117.9(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.986(6) .
Cu1 N3 1.999(7) .
Cu1 Br2 2.4153(16) .
Cu1 Br1 2.4556(15) .
N1 C1 1.342(11) .
N1 C5 1.347(11) .
N2 C8 1.348(11) .
N2 C7 1.464(10) .
N3 C11 1.340(11) .
N3 C15 1.347(10) .
N4 C18 1.328(11) .
N4 C17 1.461(10) .
O1 C8 1.210(10) .
O2 C18 1.229(10) .
C1 C2 1.375(12) .
C2 C3 1.379(13) .
C3 C4 1.382(13) .
C4 C5 1.382(12) .
C5 C6 1.500(12) .
C6 C7 1.534(12) .
C8 C9 1.512(11) .
C9 C10 1.382(12) 3
C9 C10 1.402(12) .
C10 C9 1.382(12) 2
C11 C12 1.390(12) .
C12 C13 1.379(13) .
C13 C14 1.391(12) .
C14 C15 1.395(11) .
C15 C16 1.491(11) .
C16 C17 1.528(13) .
C18 C19 1.511(11) .
C19 C20 1.390(11) 2_665
C19 C20 1.398(12) .
C20 C19 1.390(11) 3_565
O3 C22 1.325(4) .
C22 C21 1.448(4) .
C23 O4 1.425(15) .
