#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:15:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179101 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306311.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_4306311
loop_
_publ_author_name
'Biswarup Sarkar'
'Sanjit Konar'
'Carlos J. Gómez-García'
'Ashutosh Ghosh'
_publ_section_title
;
Rare Example of μ-Nitrito-1κ2O,O':2\kOCoordinating Mode in Copper(II)
Nitrite Complexes with Monoanionic Tridentate Schiff Base Ligands:
Structure, Magnetic, and Electrochemical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11611
_journal_page_last               11619
_journal_paper_doi               10.1021/ic8011519
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C13 H17 Cu N3 O3'
_chemical_formula_sum            'C13 H17 Cu N3 O3'
_chemical_formula_weight         326.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.618(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1428(15)
_cell_length_b                   8.1425(11)
_cell_length_c                   16.062(2)
_cell_measurement_temperature    110(2)
_cell_volume                     1381.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      110(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11254
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2.10'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.087
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3086
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0437
_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)+(0.0783P)²+0.8487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                2817
_reflns_number_total             3172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8011519_si_001_1.cif
_cod_data_source_block           1
_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 'Multi-Scan' changed
to 'multi-scan' 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               4306311
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cu1 Cu 0.71062(2) 0.89252(3) 0.187210(15) 0.02043(13) Uani 1 1 d . A .
C6 C 0.3477(2) 0.6851(3) 0.11846(14) 0.0239(4) Uani 1 1 d . . .
C1 C 0.3082(2) 0.7545(3) 0.18453(15) 0.0308(5) Uani 1 1 d . . .
H3 H 0.3588 0.8324 0.2219 0.037 Uiso 1 1 calc R . .
C2 C 0.1942(2) 0.7084(4) 0.19515(18) 0.0387(6) Uani 1 1 d . . .
H2 H 0.1683 0.7563 0.2392 0.046 Uiso 1 1 calc R . .
C3 C 0.1188(2) 0.5914(3) 0.1404(2) 0.0389(6) Uani 1 1 d . . .
H5 H 0.0420 0.5609 0.1472 0.047 Uiso 1 1 calc R . .
C4 C 0.1579(2) 0.5202(3) 0.07555(17) 0.0362(6) Uani 1 1 d . . .
H6 H 0.1081 0.4398 0.0397 0.043 Uiso 1 1 calc R . .
C5 C 0.2710(2) 0.5672(3) 0.06319(16) 0.0288(5) Uani 1 1 d . . .
H4 H 0.2955 0.5204 0.0183 0.035 Uiso 1 1 calc R . .
C7 C 0.4693(2) 0.7419(3) 0.10750(14) 0.0225(4) Uani 1 1 d . A .
C8 C 0.4810(2) 0.7474(3) 0.02496(14) 0.0232(4) Uani 1 1 d . . .
H8 H 0.4152 0.7027 -0.0207 0.028 Uiso 1 1 calc R . .
C9 C 0.5849(2) 0.8155(3) 0.00283(14) 0.0225(4) Uani 1 1 d . . .
C12 C 0.5738(2) 0.8115(3) -0.09363(14) 0.0284(5) Uani 1 1 d . . .
H18A H 0.5583 0.9205 -0.1174 0.043 Uiso 1 1 calc R . .
H18B H 0.5049 0.7411 -0.1246 0.043 Uiso 1 1 calc R . .
H18C H 0.6511 0.7704 -0.1000 0.043 Uiso 1 1 calc R . .
C10 C 0.7865(2) 0.9501(4) 0.03631(15) 0.0324(5) Uani 1 1 d . . .
H8A H 0.7546 1.0011 -0.0211 0.039 Uiso 1 1 calc R A .
H8B H 0.8439 0.8624 0.0332 0.039 Uiso 1 1 calc R . .
C11 C 0.8547(3) 1.0733(5) 0.1023(2) 0.0247(10) Uani 0.754(11) 1 d PD A -1
H11a H 0.7995 1.1697 0.0943 0.030 Uiso 0.754(11) 1 calc PR A -1
C13 C 0.9771(5) 1.1305(9) 0.0904(6) 0.0301(12) Uani 0.754(11) 1 d PD A -1
H12A H 1.0363 1.0410 0.1021 0.045 Uiso 0.754(11) 1 calc PR A -1
H12B H 1.0118 1.2188 0.1305 0.045 Uiso 0.754(11) 1 calc PR A -1
H1 H 0.9610 1.1680 0.0312 0.045 Uiso 0.754(11) 1 calc PR A -1
C11a C 0.9040(8) 0.9837(13) 0.1155(5) 0.020(3) Uani 0.246(11) 1 d PD A -2
H11b H 0.9501 0.8793 0.1255 0.024 Uiso 0.246(11) 1 calc PR A -2
C13A C 0.999(2) 1.107(3) 0.104(2) 0.0301(12) Uani 0.246(11) 1 d PD A -2
H13A H 0.9697 1.2164 0.1087 0.045 Uiso 0.246(11) 1 calc PR A -2
H13B H 1.0084 1.0932 0.0468 0.045 Uiso 0.246(11) 1 calc PR A -2
H13C H 1.0793 1.0901 0.1482 0.045 Uiso 0.246(11) 1 calc PR A -2
N1 N 0.68153(18) 0.8832(2) 0.06138(13) 0.0200(4) Uani 1 1 d . A .
N2 N 0.87105(18) 1.0075(2) 0.19254(12) 0.0269(4) Uani 1 1 d . . .
H2a H 0.8862 1.0902 0.2317 0.032 Uiso 1 1 calc R A .
H2b H 0.9367 0.9371 0.2089 0.032 Uiso 1 1 calc R . .
O1 O 0.75075(17) 0.89368(18) 0.31851(11) 0.0240(4) Uani 1 1 d . . .
O2 O 0.66120(17) 1.12353(19) 0.28153(12) 0.0294(4) Uani 1 1 d . . .
O3 O 0.55366(14) 0.7898(2) 0.18024(10) 0.0244(3) Uani 1 1 d . . .
N3 N 0.71039(18) 1.0265(2) 0.34295(12) 0.0279(4) Uani 1 1 d . A .
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
O3 Cu1 N1 94.38(7) . . ?
O3 Cu1 N2 177.83(7) . . ?
N1 Cu1 N2 84.99(8) . . ?
O3 Cu1 O1 87.50(7) . . ?
N1 Cu1 O1 176.37(7) . . ?
N2 Cu1 O1 93.24(7) . . ?
C1 C6 C5 119.0(2) . . ?
C1 C6 C7 118.9(2) . . ?
C5 C6 C7 122.1(2) . . ?
C2 C1 C6 120.6(2) . . ?
C3 C2 C1 120.1(3) . . ?
C4 C3 C2 119.7(2) . . ?
C3 C4 C5 120.8(2) . . ?
C4 C5 C6 119.7(2) . . ?
O3 C7 C8 126.3(2) . . ?
O3 C7 C6 114.11(18) . . ?
C8 C7 C6 119.52(19) . . ?
C7 C8 C9 126.0(2) . . ?
N1 C9 C8 122.23(19) . . ?
N1 C9 C12 121.71(19) . . ?
C8 C9 C12 116.01(19) . . ?
N1 C10 C11 109.2(2) . . ?
N1 C10 C11a 112.7(3) . . ?
C11 C10 C11a 34.6(4) . . ?
C10 C11 N2 109.0(2) . . ?
C10 C11 C13 113.3(4) . . ?
N2 C11 C13 113.3(3) . . ?
N2 C11a C13A 114.0(15) . . ?
N2 C11a C10 111.1(5) . . ?
C13A C11a C10 117.5(13) . . ?
C9 N1 C10 120.60(19) . . ?
C9 N1 Cu1 126.26(15) . . ?
C10 N1 Cu1 112.97(15) . . ?
C11a N2 C11 35.7(4) . . ?
C11a N2 Cu1 112.2(3) . . ?
C11 N2 Cu1 107.16(15) . . ?
N3 O1 Cu1 110.07(13) . . ?
C7 O3 Cu1 124.64(14) . . ?
O2 N3 O1 113.68(18) . . ?
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 O3 1.9093(15) . ?
Cu1 N1 1.9435(19) . ?
Cu1 N2 1.9956(19) . ?
Cu1 O1 2.0114(17) . ?
C6 C1 1.392(3) . ?
C6 C5 1.398(3) . ?
C6 C7 1.495(3) . ?
C1 C2 1.387(3) . ?
C2 C3 1.384(4) . ?
C3 C4 1.378(4) . ?
C4 C5 1.390(3) . ?
C7 O3 1.304(3) . ?
C7 C8 1.374(3) . ?
C8 C9 1.427(3) . ?
C9 N1 1.304(3) . ?
C9 C12 1.515(3) . ?
C10 N1 1.459(3) . ?
C10 C11 1.481(4) . ?
C10 C11a 1.531(8) . ?
C11 N2 1.500(3) . ?
C11 C13 1.510(6) . ?
C11a N2 1.412(8) . ?
C11a C13A 1.515(16) . ?
O1 N3 1.280(3) . ?
O2 N3 1.246(3) . ?
