#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/24/1512403.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_1512403
loop_
_publ_author_name
'Himanshu Sekhar Jena'
'Vadivelu Manivannan'
_publ_section_title
;
 Diastereoselectivity in dinuclear complexes of chiral tridentate ligands
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              154
_journal_page_last               162
_journal_paper_doi               10.1016/j.ica.2012.04.017
_journal_volume                  390
_journal_year                    2012
_chemical_formula_moiety         'C38 H30 Cu2 N6 O8'
_chemical_formula_sum            'C38 H30 Cu2 N6 O8'
_chemical_formula_weight         825.78
_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                 113.5240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8705(3)
_cell_length_b                   13.3174(3)
_cell_length_c                   12.4683(3)
_cell_measurement_reflns_used    8414
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.35
_cell_volume                     1807.23(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28038
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             844.0
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0432
_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)+(0.0690P)²+0.5150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                2379
_reflns_number_total             3231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-390-154-162-1.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1512403
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
Cu1 Cu 0.06816(3) 0.41872(2) 0.63854(2) 0.05678(13) Uani 1 1 d
O1 O 0.09867(19) 0.53535(14) 0.72972(15) 0.0718(5) Uani 1 1 d
O2 O -0.09255(19) 0.48292(15) 0.52741(16) 0.0758(5) Uani 1 1 d
O3 O -0.1633(3) 0.4498(3) 0.6553(3) 0.1600(16) Uani 1 1 d
O4 O -0.2473(3) 0.5601(3) 0.5257(3) 0.1382(12) Uani 1 1 d
N1 N 0.04297(18) 0.29298(15) 0.54889(17) 0.0549(4) Uani 1 1 d
N2 N 0.20387(17) 0.34430(15) 0.75341(16) 0.0529(4) Uani 1 1 d
N3 N -0.1704(2) 0.4970(2) 0.5715(2) 0.0748(6) Uani 1 1 d
C1 C -0.0432(3) 0.2783(2) 0.4401(2) 0.0656(6) Uani 1 1 d
C2 C -0.0551(3) 0.1887(2) 0.3828(3) 0.0700(7) Uani 1 1 d
C3 C 0.0220(3) 0.1121(2) 0.4362(3) 0.0704(7) Uani 1 1 d
C4 C 0.1114(2) 0.1258(2) 0.5477(3) 0.0675(7) Uani 1 1 d
C5 C 0.1205(2) 0.21776(17) 0.6024(2) 0.0535(5) Uani 1 1 d
C6 C 0.2166(2) 0.23814(19) 0.7240(2) 0.0556(5) Uani 1 1 d
C7 C 0.3450(2) 0.2125(2) 0.7339(2) 0.0616(6) Uani 1 1 d
C8 C 0.4119(3) 0.1371(3) 0.8074(3) 0.0830(9) Uani 1 1 d
C9 C 0.5293(4) 0.1141(4) 0.8134(4) 0.1092(16) Uani 1 1 d
C10 C 0.5779(3) 0.1657(5) 0.7494(5) 0.1144(17) Uani 1 1 d
C11 C 0.5138(3) 0.2402(4) 0.6771(4) 0.0999(13) Uani 1 1 d
C12 C 0.3961(3) 0.2644(3) 0.6685(3) 0.0754(8) Uani 1 1 d
C13 C 0.2776(2) 0.3788(2) 0.8532(2) 0.0570(5) Uani 1 1 d
C14 C 0.2748(2) 0.4777(2) 0.8965(2) 0.0566(5) Uani 1 1 d
C15 C 0.3630(3) 0.5021(3) 1.0090(3) 0.0771(8) Uani 1 1 d
C16 C 0.3669(3) 0.5936(3) 1.0577(3) 0.0896(11) Uani 1 1 d
C17 C 0.2798(3) 0.6649(3) 0.9956(3) 0.0854(10) Uani 1 1 d
C18 C 0.1907(3) 0.6442(2) 0.8873(3) 0.0724(7) Uani 1 1 d
C19 C 0.1857(2) 0.5504(2) 0.8338(2) 0.0575(5) Uani 1 1 d
H1 H -0.097(3) 0.333(2) 0.407(3) 0.084(9) Uiso 1 1 d
H2 H -0.116(3) 0.180(3) 0.310(3) 0.097(11) Uiso 1 1 d
H3 H 0.010(3) 0.052(3) 0.398(3) 0.086(10) Uiso 1 1 d
H4 H 0.159(3) 0.079(2) 0.582(3) 0.072(9) Uiso 1 1 d
H6 H 0.191(2) 0.200(2) 0.766(2) 0.061(7) Uiso 1 1 d
H8 H 0.378(3) 0.103(2) 0.850(3) 0.068(9) Uiso 1 1 d
H9 H 0.558(4) 0.063(3) 0.860(4) 0.107(14) Uiso 1 1 d
H10 H 0.657(5) 0.145(4) 0.754(4) 0.152(17) Uiso 1 1 d
H11 H 0.550(3) 0.280(3) 0.633(3) 0.104(13) Uiso 1 1 d
H12 H 0.351(3) 0.316(3) 0.627(3) 0.092(11) Uiso 1 1 d
H13 H 0.339(3) 0.332(2) 0.906(2) 0.072(8) Uiso 1 1 d
H15 H 0.418(3) 0.453(2) 1.050(3) 0.081(9) Uiso 1 1 d
H16 H 0.423(5) 0.603(4) 1.126(4) 0.147(18) Uiso 1 1 d
H17 H 0.275(3) 0.724(3) 1.024(3) 0.103(12) Uiso 1 1 d
H18 H 0.128(3) 0.694(2) 0.847(3) 0.075(9) 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
O1 Cu1 N2 94.18(8)
O1 Cu1 N1 177.18(8)
N2 Cu1 N1 83.00(8)
O1 Cu1 O2 88.09(8)
N2 Cu1 O2 170.46(9)
N1 Cu1 O2 94.69(8)
C19 O1 Cu1 127.78(17)
N3 O2 Cu1 114.46(16)
C5 N1 C1 119.1(2)
C5 N1 Cu1 115.69(16)
C1 N1 Cu1 125.24(17)
C13 N2 C6 118.8(2)
C13 N2 Cu1 124.98(18)
C6 N2 Cu1 116.10(14)
O3 N3 O4 124.0(3)
O3 N3 O2 119.6(3)
O4 N3 O2 116.4(3)
N1 C1 C2 122.0(3)
C3 C2 C1 119.5(3)
C2 C3 C4 119.4(3)
C3 C4 C5 119.3(3)
N1 C5 C4 120.8(2)
N1 C5 C6 117.2(2)
C4 C5 C6 122.1(2)
N2 C6 C5 107.90(18)
N2 C6 C7 113.1(2)
C5 C6 C7 111.8(2)
C8 C7 C12 119.1(3)
C8 C7 C6 120.7(3)
C12 C7 C6 120.2(2)
C7 C8 C9 119.5(4)
C10 C9 C8 120.6(4)
C9 C10 C11 120.7(4)
C10 C11 C12 120.0(5)
C7 C12 C11 120.1(4)
N2 C13 C14 125.8(2)
C15 C14 C19 119.0(3)
C15 C14 C13 117.9(3)
C19 C14 C13 123.1(2)
C16 C15 C14 122.1(3)
C15 C16 C17 118.8(3)
C18 C17 C16 121.4(3)
C17 C18 C19 121.1(3)
O1 C19 C18 118.2(2)
O1 C19 C14 124.1(2)
C18 C19 C14 117.7(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cu1 O1 1.8728(18)
Cu1 N2 1.9460(18)
Cu1 N1 1.969(2)
Cu1 O2 2.0445(18)
O1 C19 1.312(3)
O2 N3 1.264(3)
O3 N3 1.193(4)
O4 N3 1.204(3)
N1 C5 1.343(3)
N1 C1 1.348(3)
N2 C13 1.287(3)
N2 C6 1.483(3)
C1 C2 1.368(4)
C2 C3 1.354(4)
C3 C4 1.384(4)
C4 C5 1.384(4)
C5 C6 1.515(3)
C6 C7 1.518(3)
C7 C8 1.377(4)
C7 C12 1.380(4)
C8 C9 1.400(6)
C9 C10 1.346(7)
C10 C11 1.352(7)
C11 C12 1.396(5)
C13 C14 1.429(4)
C14 C15 1.413(4)
C14 C19 1.417(4)
C15 C16 1.354(5)
C16 C17 1.390(5)
C17 C18 1.371(4)
C18 C19 1.405(4)
