#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:39:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179758 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/54/7005486.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_7005486
loop_
_publ_author_name
'Seredyuk, Maksym'
'Haukka, Matti'
'Fritsky, Igor O.'
'Kozłowski, Henryk'
'Krämer, Roland'
'Pavlenko, Vadim A.'
'Gütlich, Philipp'
_publ_section_title
;
 Bis(3,5-dimethyl-1H-pyrazolyl)selenide--a new bidentate bent connector
 for preparation of 1D and 2D co-ordination polymers.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3183
_journal_page_last               3194
_journal_paper_doi               10.1039/b702574b
_journal_year                    2007
_chemical_formula_sum            'C20 H30 Br2 Cu N8 O2 Se2'
_chemical_formula_weight         795.80
_chemical_name_common
;
(monoaqua-catena-((bis(mu-cis-bis(3,5-dimethyl-1H-
pyrazolyl)selenide)) copper(ii))) dibromide monohydrate
;
_chemical_name_systematic
;
[monoaqua-catena-{(bis[mu-cis-bis(3,5-dimethyl-1H-pyrazolyl)selenide])
copper(II)}] dibromide monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.427(4)
_cell_length_b                   13.537(4)
_cell_length_c                   18.835(4)
_cell_measurement_temperature    120(2)
_cell_volume                     2909.1(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9343
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    6.032
_exptl_absorpt_correction_T_max  0.6555
_exptl_absorpt_correction_T_min  0.3502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Xprep in Shelxtl v.6.14-1 (Sheldrick, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.887
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0530
_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)+(0.0821P)²+2.9895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                2824
_reflns_number_total             3347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702574b.txt
_cod_data_source_block           4
_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_sg_symbol_H-M      C2/c
_cod_database_code               7005486
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Br1 Br 0.23711(5) 0.26421(4) 0.27267(3) 0.02659(18) Uani 1 1 d . . .
Se1 Se 0.30359(4) 0.59851(3) 0.00127(2) 0.01409(16) Uani 1 1 d . . .
Cu1 Cu 0.0000 0.53451(6) 0.2500 0.01174(19) Uani 1 2 d S . .
O1 O 0.0000 0.6988(3) 0.2500 0.0202(10) Uani 1 2 d S . .
H1 H 0.0614 0.7328 0.2400 0.030 Uiso 1 1 d R . .
O1W O 0.0000 0.1098(3) 0.2500 0.0526(18) Uani 1 2 d SR . .
N1 N 0.1233(3) 0.5303(3) 0.1762(2) 0.0139(7) Uani 1 1 d . . .
N2 N 0.2196(3) 0.4714(3) 0.1857(2) 0.0149(8) Uani 1 1 d . . .
H1N2 H 0.2340 0.4344 0.2223 0.018 Uiso 1 1 d R . .
N3 N 0.1232(3) 0.4851(3) -0.17268(19) 0.0137(7) Uani 1 1 d . . .
N4 N 0.2120(3) 0.4181(3) -0.1625(2) 0.0148(8) Uani 1 1 d . . .
H1N4 H 0.2229 0.3690 -0.1903 0.018 Uiso 1 1 d R . .
C1 C 0.0470(4) 0.6496(4) 0.0842(3) 0.0197(10) Uani 1 1 d . . .
H1A H -0.0099 0.6161 0.0536 0.030 Uiso 1 1 calc R . .
H1B H 0.0864 0.6986 0.0575 0.030 Uiso 1 1 calc R . .
H1C H 0.0084 0.6810 0.1222 0.030 Uiso 1 1 calc R . .
C2 C 0.1338(4) 0.5772(3) 0.1142(2) 0.0128(8) Uani 1 1 d . . .
C3 C 0.2381(4) 0.5451(3) 0.0842(2) 0.0153(9) Uani 1 1 d . . .
C4 C 0.2898(4) 0.4781(4) 0.1307(2) 0.0175(9) Uani 1 1 d . . .
C5 C 0.4016(4) 0.4214(4) 0.1306(3) 0.0245(11) Uani 1 1 d . . .
H5A H 0.3869 0.3534 0.1413 0.037 Uiso 1 1 calc R . .
H5B H 0.4567 0.4483 0.1658 0.037 Uiso 1 1 calc R . .
H5C H 0.4333 0.4261 0.0846 0.037 Uiso 1 1 calc R . .
C6 C 0.0516(4) 0.6327(3) -0.1110(2) 0.0156(9) Uani 1 1 d . . .
H6A H 0.0213 0.6538 -0.1570 0.023 Uiso 1 1 calc R . .
H6B H 0.0920 0.6866 -0.0873 0.023 Uiso 1 1 calc R . .
H6C H -0.0119 0.6115 -0.0833 0.023 Uiso 1 1 calc R . .
C7 C 0.1350(4) 0.5487(3) -0.1192(2) 0.0121(8) Uani 1 1 d . . .
C8 C 0.2335(4) 0.5218(3) -0.0740(2) 0.0129(8) Uani 1 1 d . . .
C9 C 0.2801(4) 0.4384(3) -0.1041(2) 0.0143(9) Uani 1 1 d . . .
C10 C 0.3808(4) 0.3738(4) -0.0826(3) 0.0226(10) Uani 1 1 d . . .
H10A H 0.3527 0.3147 -0.0610 0.034 Uiso 1 1 calc R . .
H10B H 0.4326 0.4081 -0.0492 0.034 Uiso 1 1 calc R . .
H10C H 0.4223 0.3566 -0.1238 0.034 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'
Se Se -0.0929 2.2259 '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
C8 Se1 C3 103.61(18) . . ?
N3 Cu1 N3 164.6(2) 5_565 6_566 ?
N3 Cu1 N1 89.14(15) 5_565 . ?
N3 Cu1 N1 90.43(15) 6_566 . ?
N3 Cu1 N1 90.43(15) 5_565 2 ?
N3 Cu1 N1 89.14(15) 6_566 2 ?
N1 Cu1 N1 176.8(2) . 2 ?
N3 Cu1 O1 97.69(11) 5_565 . ?
N3 Cu1 O1 97.69(11) 6_566 . ?
N1 Cu1 O1 91.60(11) . . ?
N1 Cu1 O1 91.60(11) 2 . ?
Cu1 O1 H1 122.0 . . ?
C2 N1 N2 106.4(3) . . ?
C2 N1 Cu1 132.9(3) . . ?
N2 N1 Cu1 120.7(3) . . ?
C4 N2 N1 111.7(4) . . ?
C4 N2 H1N2 124.0 . . ?
N1 N2 H1N2 124.3 . . ?
C7 N3 N4 106.3(4) . . ?
C7 N3 Cu1 133.0(3) . 5_565 ?
N4 N3 Cu1 120.3(3) . 5_565 ?
C9 N4 N3 111.9(4) . . ?
C9 N4 H1N4 124.1 . . ?
N3 N4 H1N4 124.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 108.6(4) . . ?
N1 C2 C1 123.7(4) . . ?
C3 C2 C1 127.6(4) . . ?
C4 C3 C2 107.0(4) . . ?
C4 C3 Se1 126.7(3) . . ?
C2 C3 Se1 125.9(3) . . ?
N2 C4 C3 106.3(4) . . ?
N2 C4 C5 120.8(4) . . ?
C3 C4 C5 132.8(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 109.4(4) . . ?
N3 C7 C6 122.2(4) . . ?
C8 C7 C6 128.4(4) . . ?
C9 C8 C7 106.0(4) . . ?
C9 C8 Se1 126.6(3) . . ?
C7 C8 Se1 126.4(3) . . ?
N4 C9 C8 106.5(4) . . ?
N4 C9 C10 120.6(4) . . ?
C8 C9 C10 132.9(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
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
Se1 C8 1.899(4) . ?
Se1 C3 1.911(4) . ?
Cu1 N3 1.987(4) 5_565 ?
Cu1 N3 1.987(4) 6_566 ?
Cu1 N1 2.034(3) . ?
Cu1 N1 2.034(3) 2 ?
Cu1 O1 2.224(4) . ?
O1 H1 0.8684 . ?
N1 C2 1.340(5) . ?
N1 N2 1.362(5) . ?
N2 C4 1.350(5) . ?
N2 H1N2 0.8601 . ?
N3 C7 1.327(6) . ?
N3 N4 1.366(5) . ?
N3 Cu1 1.987(4) 5_565 ?
N4 C9 1.340(6) . ?
N4 H1N4 0.8600 . ?
C1 C2 1.484(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.416(6) . ?
C3 C4 1.371(6) . ?
C4 C5 1.490(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.496(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.421(6) . ?
C8 C9 1.382(6) . ?
C9 C10 1.484(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cu1 N1 C2 50.0(4) 5_565 . . . ?
N3 Cu1 N1 C2 -145.4(4) 6_566 . . . ?
N1 Cu1 N1 C2 132.3(4) 2 . . . ?
O1 Cu1 N1 C2 -47.7(4) . . . . ?
N3 Cu1 N1 N2 -130.7(3) 5_565 . . . ?
N3 Cu1 N1 N2 33.9(3) 6_566 . . . ?
N1 Cu1 N1 N2 -48.4(3) 2 . . . ?
O1 Cu1 N1 N2 131.6(3) . . . . ?
C2 N1 N2 C4 -1.3(5) . . . . ?
Cu1 N1 N2 C4 179.2(3) . . . . ?
C7 N3 N4 C9 -0.5(5) . . . . ?
Cu1 N3 N4 C9 -174.1(3) 5_565 . . . ?
N2 N1 C2 C3 1.1(5) . . . . ?
Cu1 N1 C2 C3 -179.5(3) . . . . ?
N2 N1 C2 C1 -179.4(4) . . . . ?
Cu1 N1 C2 C1 0.0(7) . . . . ?
N1 C2 C3 C4 -0.5(5) . . . . ?
C1 C2 C3 C4 -180.0(4) . . . . ?
N1 C2 C3 Se1 -172.9(3) . . . . ?
C1 C2 C3 Se1 7.6(7) . . . . ?
C8 Se1 C3 C4 99.1(4) . . . . ?
C8 Se1 C3 C2 -89.9(4) . . . . ?
N1 N2 C4 C3 1.0(5) . . . . ?
N1 N2 C4 C5 178.7(4) . . . . ?
C2 C3 C4 N2 -0.3(5) . . . . ?
Se1 C3 C4 N2 172.1(3) . . . . ?
C2 C3 C4 C5 -177.6(6) . . . . ?
Se1 C3 C4 C5 -5.3(8) . . . . ?
N4 N3 C7 C8 0.1(5) . . . . ?
Cu1 N3 C7 C8 172.5(3) 5_565 . . . ?
N4 N3 C7 C6 -178.7(4) . . . . ?
Cu1 N3 C7 C6 -6.4(6) 5_565 . . . ?
N3 C7 C8 C9 0.2(5) . . . . ?
C6 C7 C8 C9 179.0(4) . . . . ?
N3 C7 C8 Se1 169.5(3) . . . . ?
C6 C7 C8 Se1 -11.8(6) . . . . ?
C3 Se1 C8 C9 -94.6(4) . . . . ?
C3 Se1 C8 C7 98.4(4) . . . . ?
N3 N4 C9 C8 0.7(5) . . . . ?
N3 N4 C9 C10 179.1(4) . . . . ?
C7 C8 C9 N4 -0.5(5) . . . . ?
Se1 C8 C9 N4 -169.7(3) . . . . ?
C7 C8 C9 C10 -178.7(5) . . . . ?
Se1 C8 C9 C10 12.1(7) . . . . ?
