#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:13:09 +0100 (vie 25 de mar de 2016) $
#$Revision: 179885 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/81/7018120.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_7018120
loop_
_publ_author_name
'Sarma, Moushumi'
'Mondal, Biplab'
_publ_section_title
;
 Nitric oxide reactivity of copper(ii) complexes of bidentate amine
 ligands: effect of substitution on ligand nitrosation.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2927
_journal_page_last               2934
_journal_paper_doi               10.1039/c2dt11082b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C8 H24 Cl2 Cu N4 O8'
_chemical_formula_weight         438.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 95.7460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6311(3)
_cell_length_b                   13.7336(3)
_cell_length_c                   15.1029(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1781.24(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8304
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2786
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0329
_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)+(0.0804P)²+0.9710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                2734
_reflns_number_total             2786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11082b.txt
_cod_data_source_block           m1
_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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7018120
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'
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
C1 C 0.0875(10) 0.6382(4) 0.9503(5) 0.071(2) Uani 1 1 d .
H1A H 0.1534 0.5945 0.9866 0.106 Uiso 1 1 calc R
H1B H 0.0177 0.6014 0.9096 0.106 Uiso 1 1 calc R
H1C H 0.0284 0.6772 0.9876 0.106 Uiso 1 1 calc R
C2 C 0.2981(7) 0.7663(4) 0.9552(4) 0.0691(14) Uani 1 1 d .
H2A H 0.3196 0.8246 0.9224 0.083 Uiso 1 1 calc R
H2B H 0.2543 0.7855 1.0093 0.083 Uiso 1 1 calc R
C3 C 0.4428(7) 0.7109(4) 0.9774(3) 0.0695(14) Uani 1 1 d .
H3A H 0.5206 0.7521 1.0094 0.083 Uiso 1 1 calc R
H3B H 0.4231 0.6560 1.0152 0.083 Uiso 1 1 calc R
C4 C 0.6273(7) 0.6060(4) 0.9155(4) 0.0614(13) Uani 1 1 d .
H4A H 0.7058 0.6350 0.9568 0.092 Uiso 1 1 calc R
H4B H 0.6717 0.5889 0.8619 0.092 Uiso 1 1 calc R
H4C H 0.5874 0.5486 0.9415 0.092 Uiso 1 1 calc R
C5 C 0.5384(7) 0.6418(3) 0.6759(4) 0.0501(12) Uani 1 1 d .
H5A H 0.6007 0.6065 0.6375 0.075 Uiso 1 1 calc R
H5B H 0.6051 0.6760 0.7200 0.075 Uiso 1 1 calc R
H5C H 0.4736 0.6876 0.6413 0.075 Uiso 1 1 calc R
C6 C 0.3290(5) 0.5208(3) 0.6544(3) 0.0448(9) Uani 1 1 d .
H6A H 0.3053 0.4571 0.6774 0.054 Uiso 1 1 calc R
H6B H 0.3753 0.5119 0.5990 0.054 Uiso 1 1 calc R
C7 C 0.1829(5) 0.5798(3) 0.6384(3) 0.0457(9) Uani 1 1 d .
H7A H 0.2046 0.6406 0.6094 0.055 Uiso 1 1 calc R
H7B H 0.1057 0.5443 0.6000 0.055 Uiso 1 1 calc R
C8 C -0.0110(5) 0.6649(4) 0.7124(3) 0.0516(11) Uani 1 1 d .
H8A H 0.0239 0.7299 0.7021 0.077 Uiso 1 1 calc R
H8B H -0.0649 0.6638 0.7650 0.077 Uiso 1 1 calc R
H8C H -0.0801 0.6438 0.6623 0.077 Uiso 1 1 calc R
Cl2 Cl 0.32164(14) 0.37711(6) 0.88207(7) 0.0467(3) Uani 1 1 d .
Cl3 Cl 0.30487(12) 0.89583(7) 0.70391(7) 0.0449(2) Uani 1 1 d .
Cu1 Cu 0.31073(3) 0.63527(3) 0.81066(3) 0.03071(13) Uani 1 1 d .
N4 N 0.1232(4) 0.5995(3) 0.7242(2) 0.0374(7) Uani 1 1 d .
N3 N 0.4396(4) 0.5730(2) 0.7200(2) 0.0361(6) Uani 1 1 d .
N2 N 0.4996(4) 0.6761(2) 0.8947(2) 0.0419(7) Uani 1 1 d .
N1 N 0.1847(4) 0.7024(3) 0.8995(2) 0.0434(7) Uani 1 1 d .
O1 O 0.1546(6) 0.9059(4) 0.6551(4) 0.1053(17) Uani 1 1 d .
O2 O 0.3121(6) 0.8011(2) 0.7419(3) 0.0802(12) Uani 1 1 d .
O3 O 0.4236(7) 0.9075(4) 0.6463(4) 0.1025(17) Uani 1 1 d .
O4 O 0.3213(7) 0.9676(3) 0.7709(3) 0.0971(15) Uani 1 1 d .
O5 O 0.3325(9) 0.3248(4) 0.9605(3) 0.119(2) Uani 1 1 d .
O6 O 0.4700(8) 0.3757(3) 0.8422(5) 0.0993(18) Uani 1 1 d .
O7 O 0.2899(6) 0.4758(3) 0.8908(4) 0.1000(16) Uani 1 1 d .
O8 O 0.2235(10) 0.3324(7) 0.8158(5) 0.153(3) Uani 1 1 d .
H1 H 0.116(6) 0.743(3) 0.875(3) 0.043(12) Uiso 1 1 d .
H2 H 0.523(7) 0.727(4) 0.872(3) 0.056(14) Uiso 1 1 d .
H3 H 0.492(6) 0.532(4) 0.749(3) 0.044(12) Uiso 1 1 d .
H4 H 0.097(6) 0.563(4) 0.742(3) 0.034(13) 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'
Cl Cl 0.1484 0.1585 '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
C3 C2 N1 108.4(4)
N2 C3 C2 108.8(4)
N3 C6 C7 108.7(3)
N4 C7 C6 108.8(3)
O5 Cl2 O8 111.9(4)
O5 Cl2 O7 115.0(4)
O8 Cl2 O7 112.8(5)
O5 Cl2 O6 111.0(4)
O8 Cl2 O6 101.1(5)
O7 Cl2 O6 103.8(3)
O4 Cl3 O3 109.6(3)
O4 Cl3 O2 110.7(3)
O3 Cl3 O2 110.2(3)
O4 Cl3 O1 108.8(4)
O3 Cl3 O1 110.2(4)
O2 Cl3 O1 107.3(3)
N1 Cu1 N4 95.13(15)
N1 Cu1 N3 177.81(15)
N4 Cu1 N3 85.41(14)
N1 Cu1 N2 84.95(15)
N4 Cu1 N2 177.73(16)
N3 Cu1 N2 94.43(14)
C8 N4 C7 110.5(3)
C8 N4 Cu1 120.0(3)
C7 N4 Cu1 106.5(3)
C5 N3 C6 111.7(4)
C5 N3 Cu1 114.5(3)
C6 N3 Cu1 107.0(2)
C3 N2 C4 109.7(4)
C3 N2 Cu1 107.7(3)
C4 N2 Cu1 119.2(3)
C1 N1 C2 115.3(5)
C1 N1 Cu1 116.1(3)
C2 N1 Cu1 105.8(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.483(7)
C2 C3 1.472(8)
C2 N1 1.507(7)
C3 N2 1.468(6)
C4 N2 1.473(7)
C5 N3 1.475(6)
C6 N3 1.489(5)
C6 C7 1.498(6)
C7 N4 1.467(6)
C8 N4 1.462(6)
Cl2 O5 1.381(5)
Cl2 O8 1.388(6)
Cl2 O7 1.392(4)
Cl2 O6 1.469(6)
Cl3 O4 1.409(4)
Cl3 O3 1.419(4)
Cl3 O2 1.420(3)
Cl3 O1 1.433(5)
Cu1 N1 2.032(3)
Cu1 N4 2.035(4)
Cu1 N3 2.037(3)
Cu1 N2 2.041(3)
