#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:56:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179136 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/98/4309835.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_4309835
loop_
_publ_author_name
'Manfred Friedrich'
'Juan Carlos Gálvez-Ruiz'
'Thomas M. Klapötke'
'Peter Mayer'
'Birgit Weber'
'Jan J. Weigand'
_publ_contact_author_address
;
Department Chemie
Ludwig-Maximilians Universität
Butenandtstrasse 5-13 (Haus D)
D-81377 München
Bundesrepublik Deutschland
;
_publ_contact_author_email       tmk@cup.uni-muenchen.de
_publ_contact_author_fax         +49-89-2180-77492
_publ_contact_author_name        'Thomas M. Klapötke '
_publ_contact_author_phone       +49-89-2180-77491
_publ_section_title
;
BTA Copper Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8044
_journal_page_last               8052
_journal_paper_doi               10.1021/ic050657r
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '(C2 H7 Cu N11), H2O'
_chemical_formula_sum            'C2 H9 Cu N11 O'
_chemical_formula_weight         266.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5962(15)
_cell_length_b                   13.056(3)
_cell_length_c                   9.1695(18)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    213
_cell_measurement_theta_max      20
_cell_measurement_theta_min      1
_cell_volume                     907.0(3)
_computing_cell_refinement       'SMART (V4.C50)'
_computing_data_collection       'SMART (V4.C50)'
_computing_data_reduction        'SAINT (V4.D50)'
_computing_molecular_graphics    'XP (SHELXTL-Ver.5)'
_computing_publication_material  'SHELXL (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Siemens SMART Area-detector'
_diffrn_measurement_method       Hemisphere
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4087
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    2.407
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.720696
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;'SADABS (Gabe, E. J.; Le Page, 
Y.; Charland, J.-P.;Lee, F. L.; White, P. S.; J Appl. Crystallogr.
1989, 22, 384.)'
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0250
_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)+(0.0430P)²+0.5164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                1557
_reflns_number_total             1741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050657rsi20050813_081257.cif
_cod_data_source_block           amabs
_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_database_code               4309835
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.91995(4) 0.905036(18) 0.20762(3) 0.01485(11) Uani 1 1 d . . .
N2 N 0.9203(3) 0.75248(13) -0.03337(19) 0.0208(4) Uani 1 1 d . . .
N5 N 1.2791(3) 0.91803(14) -0.0009(2) 0.0219(4) Uani 1 1 d . . .
N9 N 1.1443(3) 0.98473(13) 0.20829(18) 0.0162(4) Uani 1 1 d . . .
C2 C 1.2753(3) 0.98131(16) 0.1186(2) 0.0162(4) Uani 1 1 d . . .
N1 N 1.0040(3) 0.83444(13) 0.03244(18) 0.0168(4) Uani 1 1 d . . .
N7 N 1.3480(3) 1.09390(14) 0.2790(2) 0.0233(5) Uani 1 1 d . . .
N6 N 1.4031(3) 1.04761(14) 0.15707(19) 0.0195(4) Uani 1 1 d . . .
C1 C 1.1544(3) 0.84337(16) -0.0332(2) 0.0169(4) Uani 1 1 d . . .
N8 N 1.1957(3) 1.05733(15) 0.3095(2) 0.0223(4) Uani 1 1 d . . .
N10 N 0.6860(3) 0.83497(16) 0.1729(2) 0.0214(4) Uani 1 1 d . . .
N4 N 1.1702(3) 0.77324(15) -0.1358(2) 0.0223(4) Uani 1 1 d . . .
N3 N 1.0194(3) 0.71752(14) -0.1313(2) 0.0216(4) Uani 1 1 d . . .
N11 N 0.8192(4) 1.00259(17) 0.3529(2) 0.0232(5) Uani 1 1 d . . .
O1 O 0.4708(3) 0.8702(2) 0.4217(2) 0.0393(5) Uani 1 1 d . . .
H1 H 0.702(4) 0.768(2) 0.175(3) 0.029(7) Uiso 1 1 d . . .
H7 H 1.369(4) 0.925(2) -0.056(3) 0.032(8) Uiso 1 1 d . . .
H2 H 0.638(5) 0.852(3) 0.092(4) 0.053(10) Uiso 1 1 d . . .
H3 H 0.610(5) 0.850(3) 0.245(4) 0.060(10) Uiso 1 1 d . . .
H1B H 0.512(5) 0.868(3) 0.508(4) 0.050(10) Uiso 1 1 d . . .
H6 H 0.712(5) 1.011(2) 0.338(3) 0.042(10) Uiso 1 1 d . . .
H5 H 0.872(5) 1.054(3) 0.358(4) 0.049(11) Uiso 1 1 d . . .
H4 H 0.823(5) 0.977(3) 0.445(4) 0.049(9) Uiso 1 1 d . . .
H1A H 0.408(6) 0.829(3) 0.415(5) 0.069(15) Uiso 1 1 d . . .
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'
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
N9 Cu1 N1 85.40(8) . . ?
N9 Cu1 N10 170.26(8) . . ?
N1 Cu1 N10 89.65(8) . . ?
N9 Cu1 N11 91.92(9) . . ?
N1 Cu1 N11 166.98(8) . . ?
N10 Cu1 N11 91.03(10) . . ?
N9 Cu1 N3 97.02(8) . 4_576 ?
N1 Cu1 N3 95.01(7) . 4_576 ?
N10 Cu1 N3 91.75(8) . 4_576 ?
N11 Cu1 N3 97.96(8) . 4_576 ?
N3 N2 N1 107.91(18) . . ?
C2 N5 C1 122.87(19) . . ?
C2 N5 H7 117.2(19) . . ?
C1 N5 H7 119.9(19) . . ?
C2 N9 N8 104.63(18) . . ?
C2 N9 Cu1 130.86(14) . . ?
N8 N9 Cu1 124.50(14) . . ?
N6 C2 N9 112.18(18) . . ?
N6 C2 N5 123.0(2) . . ?
N9 C2 N5 124.8(2) . . ?
C1 N1 N2 104.83(17) . . ?
C1 N1 Cu1 131.09(15) . . ?
N2 N1 Cu1 123.52(14) . . ?
N8 N7 N6 110.18(18) . . ?
C2 N6 N7 104.12(18) . . ?
N4 C1 N1 112.7(2) . . ?
N4 C1 N5 123.1(2) . . ?
N1 C1 N5 124.28(19) . . ?
N7 N8 N9 108.89(17) . . ?
Cu1 N10 H1 109.0(19) . . ?
Cu1 N10 H2 110(3) . . ?
H1 N10 H2 110(3) . . ?
Cu1 N10 H3 112(2) . . ?
H1 N10 H3 107(3) . . ?
H2 N10 H3 109(3) . . ?
C1 N4 N3 103.16(18) . . ?
N2 N3 N4 111.45(17) . . ?
N2 N3 Cu1 121.12(15) . 4_575 ?
N4 N3 Cu1 126.75(14) . 4_575 ?
Cu1 N11 H6 113(2) . . ?
Cu1 N11 H5 111(3) . . ?
H6 N11 H5 113(4) . . ?
Cu1 N11 H4 113(2) . . ?
H6 N11 H4 100(3) . . ?
H5 N11 H4 106(3) . . ?
H1B O1 H1A 105(4) . . ?
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 N9 1.9960(19) . ?
Cu1 N1 1.9970(17) . ?
Cu1 N10 2.004(2) . ?
Cu1 N11 2.033(2) . ?
Cu1 N3 2.2693(18) 4_576 ?
N2 N3 1.296(3) . ?
N2 N1 1.363(2) . ?
N5 C2 1.375(3) . ?
N5 C1 1.376(3) . ?
N5 H7 0.88(3) . ?
N9 C2 1.337(3) . ?
N9 N8 1.364(2) . ?
C2 N6 1.329(3) . ?
N1 C1 1.334(3) . ?
N7 N8 1.301(3) . ?
N7 N6 1.363(3) . ?
C1 N4 1.324(3) . ?
N10 H1 0.88(3) . ?
N10 H2 0.84(4) . ?
N10 H3 0.93(4) . ?
N4 N3 1.360(3) . ?
N3 Cu1 2.2693(18) 4_575 ?
N11 H6 0.82(4) . ?
N11 H5 0.78(4) . ?
N11 H4 0.91(4) . ?
O1 H1B 0.83(4) . ?
O1 H1A 0.72(4) . ?
