#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:47:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180096 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/42/7054249.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_7054249
loop_
_publ_author_name
'Jena, Himanshu Sekhar'
_publ_section_title
;
 Effect of non-covalent interaction on the diastereoselective
 self-assembly of Cu(ii) complexes containing a racemic Schiff base in a
 chiral self-discriminating process
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2486
_journal_paper_doi               10.1039/c3nj01547e
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C15 H13 Cu N3 O2'
_chemical_formula_sum            'C15 H13 Cu N3 O2'
_chemical_formula_weight         330.83
_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                 99.580(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9869(4)
_cell_length_b                   16.1585(7)
_cell_length_c                   10.9541(5)
_cell_measurement_reflns_used    8179
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.34
_cell_measurement_theta_min      2.88
_cell_volume                     1393.98(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20121
_diffrn_reflns_theta_full        32.36
_diffrn_reflns_theta_max         32.36
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Flakes
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0305
_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)+(0.0459P)²+0.2477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                3751
_reflns_number_total             4774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj01547e2.cif
_cod_data_source_block           Complex_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7054249
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
Cu1 Cu 0.34538(2) 0.006247(10) 0.377083(16) 0.03912(7) Uani 1 1 d .
C9 C 0.15427(18) 0.03956(10) 0.61626(13) 0.0410(3) Uani 1 1 d .
C6 C 0.2479(2) 0.18033(9) 0.36530(13) 0.0433(3) Uani 1 1 d .
H6 H 0.1356 0.2065 0.3532 0.052 Uiso 1 1 calc R
C15 C 0.5054(2) -0.14375(8) 0.27497(13) 0.0407(3) Uani 1 1 d .
C5 C 0.29374(18) 0.15819(9) 0.24157(13) 0.0393(3) Uani 1 1 d .
C8 C 0.16375(18) 0.10562(9) 0.53075(13) 0.0409(3) Uani 1 1 d .
H8 H 0.1064 0.1542 0.5431 0.049 Uiso 1 1 calc R
C14 C 0.24164(19) -0.03690(10) 0.61050(14) 0.0436(3) Uani 1 1 d .
C4 C 0.2861(2) 0.21586(10) 0.14687(16) 0.0504(4) Uani 1 1 d .
H4 H 0.2551 0.2703 0.1592 0.060 Uiso 1 1 calc R
C13 C 0.2241(2) -0.09608(11) 0.70229(17) 0.0549(4) Uani 1 1 d .
H13 H 0.2764 -0.1474 0.7001 0.066 Uiso 1 1 calc R
C3 C 0.3249(3) 0.19135(13) 0.03452(17) 0.0600(5) Uani 1 1 d .
H3 H 0.3231 0.2293 -0.0295 0.072 Uiso 1 1 calc R
C10 C 0.0607(2) 0.05336(12) 0.71240(15) 0.0519(4) Uani 1 1 d .
H10 H 0.0046 0.1036 0.7157 0.062 Uiso 1 1 calc R
C7 C 0.3798(4) 0.23978(13) 0.43403(18) 0.0797(7) Uani 1 1 d .
H7A H 0.3478 0.2549 0.5117 0.120 Uiso 1 1 calc R
H7B H 0.3857 0.2885 0.3848 0.120 Uiso 1 1 calc R
H7C H 0.4888 0.2132 0.4487 0.120 Uiso 1 1 calc R
C2 C 0.3666(3) 0.10965(14) 0.01833(17) 0.0674(5) Uani 1 1 d .
H2 H 0.3886 0.0912 -0.0578 0.081 Uiso 1 1 calc R
C11 C 0.0499(3) -0.00506(13) 0.80104(18) 0.0613(5) Uani 1 1 d .
H11 H -0.0115 0.0054 0.8645 0.074 Uiso 1 1 calc R
C1 C 0.3749(3) 0.05638(12) 0.11600(16) 0.0591(5) Uani 1 1 d .
H1 H 0.4057 0.0017 0.1053 0.071 Uiso 1 1 calc R
C12 C 0.1319(2) -0.07998(14) 0.79474(17) 0.0611(5) Uani 1 1 d .
H12 H 0.1243 -0.1202 0.8543 0.073 Uiso 1 1 calc R
N2 N 0.24429(16) 0.10400(7) 0.43831(10) 0.0377(2) Uani 1 1 d .
N1 N 0.34041(16) 0.07982(8) 0.22723(11) 0.0414(3) Uani 1 1 d .
N3 N 0.4160(2) -0.09067(8) 0.29488(14) 0.0535(3) Uani 1 1 d .
O1 O 0.33692(16) -0.05436(7) 0.52741(11) 0.0520(3) Uani 1 1 d .
O2 O 0.59335(18) -0.19982(7) 0.25224(12) 0.0585(3) Uani 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
O1 Cu1 N3 92.33(6)
O1 Cu1 N2 92.44(5)
N3 Cu1 N2 170.95(6)
O1 Cu1 N1 173.73(5)
N3 Cu1 N1 93.78(6)
N2 Cu1 N1 81.32(5)
C10 C9 C14 119.70(14)
C10 C9 C8 117.68(15)
C14 C9 C8 122.55(13)
N2 C6 C5 108.64(11)
N2 C6 C7 109.44(13)
C5 C6 C7 109.99(15)
N3 C15 O2 177.92(18)
N1 C5 C4 121.78(14)
N1 C5 C6 116.46(12)
C4 C5 C6 121.76(13)
N2 C8 C9 126.01(14)
O1 C14 C13 119.12(15)
O1 C14 C9 124.23(13)
C13 C14 C9 116.64(15)
C3 C4 C5 119.11(16)
C12 C13 C14 121.74(18)
C4 C3 C2 119.02(16)
C11 C10 C9 121.75(18)
C1 C2 C3 118.91(17)
C10 C11 C12 118.85(18)
N1 C1 C2 122.71(17)
C13 C12 C11 121.28(17)
C8 N2 C6 117.87(12)
C8 N2 Cu1 125.37(10)
C6 N2 Cu1 116.52(9)
C5 N1 C1 118.39(13)
C5 N1 Cu1 115.46(10)
C1 N1 Cu1 126.12(11)
C15 N3 Cu1 157.15(14)
C14 O1 Cu1 126.23(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu1 O1 1.9267(11)
Cu1 N3 1.9366(14)
Cu1 N2 1.9434(12)
Cu1 N1 2.0218(12)
C9 C10 1.407(2)
C9 C14 1.425(2)
C9 C8 1.430(2)
C6 N2 1.4729(18)
C6 C5 1.505(2)
C6 C7 1.528(3)
C15 N3 1.160(2)
C15 O2 1.1979(18)
C5 N1 1.3367(18)
C5 C4 1.388(2)
C8 N2 1.2870(18)
C14 O1 1.3107(19)
C14 C13 1.411(2)
C4 C3 1.377(2)
C13 C12 1.373(3)
C3 C2 1.380(3)
C10 C11 1.367(3)
C2 C1 1.366(3)
C11 C12 1.383(3)
C1 N1 1.348(2)
