#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:55:00 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180202 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/96/7109673.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_7109673
loop_
_publ_author_name
'Ashok Sasmal'
'Sandeepta Saha'
'Carlos J. Gomez-Garcia'
'Cedric Desplanches'
'Eugenio Garribba'
'Antonio Bauza'
'Antonio Frontera'
'Reum Scott'
'Ray J. Butcher'
'Samiran Mitra'
_publ_section_title
;
 Reversible switching of the electronic ground state in a pentacoordinated
 Cu(II) complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              7806
_journal_paper_doi               10.1039/c3cc44276d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C30 H22 Cl2 Cu2 N4 O8'
_chemical_formula_weight         764.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.966(4)
_cell_angle_beta                 93.718(5)
_cell_angle_gamma                114.679(6)
_cell_formula_units_Z            1
_cell_length_a                   8.9063(6)
_cell_length_b                   9.0860(5)
_cell_length_c                   11.3268(6)
_cell_measurement_reflns_used    3219
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      37.4274
_cell_measurement_theta_min      5.2005
_cell_volume                     827.98(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15329
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         37.52
_diffrn_reflns_theta_min         5.21
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark grey'
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             386
_exptl_crystal_size_max          .56
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         8315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0645
_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)+(0.0870P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                4874
_reflns_number_total             8315
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3cc44276d.txt
_cod_data_source_block           ju-491
_cod_original_cell_volume        827.97(8)
_cod_database_code               7109673
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 Cu1 0.06063(3) 0.42013(3) 0.38067(2) 0.03664(7) Uani 1 1 d .
Cl1 Cl 0.09493(7) 0.70176(7) 0.47363(5) 0.04287(12) Uani 1 1 d .
O1 O -0.12951(18) 0.3632(2) 0.26241(14) 0.0469(4) Uani 1 1 d .
O2 O -0.26816(17) 0.38183(17) 0.10035(14) 0.0399(4) Uani 1 1 d .
O3 O 0.3298(2) 1.1532(2) 0.0312(2) 0.0733(7) Uani 1 1 d .
O4 O 0.51699(18) 1.09406(18) 0.13124(17) 0.0469(4) Uani 1 1 d .
H4 H 0.5821 1.1813 0.1106 0.070 Uiso 1 1 calc R
N1 N 0.20762(17) 0.53265(18) 0.25964(14) 0.0279(3) Uani 1 1 d .
N2 N 0.2417(2) 0.3482(2) 0.41600(17) 0.0424(4) Uani 1 1 d .
C1 C -0.1407(2) 0.4330(2) 0.17067(18) 0.0315(4) Uani 1 1 d .
C2 C 0.0006(2) 0.5898(2) 0.14516(17) 0.0293(4) Uani 1 1 d .
C3 C -0.0382(2) 0.6910(2) 0.0748(2) 0.0389(5) Uani 1 1 d .
H3A H -0.1467 0.6573 0.0411 0.047 Uiso 1 1 calc R
C4 C 0.0808(2) 0.8414(3) 0.0534(2) 0.0440(5) Uani 1 1 d .
H4A H 0.0527 0.9075 0.0050 0.053 Uiso 1 1 calc R
C5 C 0.2435(2) 0.8938(2) 0.1046(2) 0.0364(5) Uani 1 1 d .
C6 C 0.2860(2) 0.7910(2) 0.17198(17) 0.0310(4) Uani 1 1 d .
H6A H 0.3947 0.8245 0.2051 0.037 Uiso 1 1 calc R
C7 C 0.1659(2) 0.6379(2) 0.18972(16) 0.0281(4) Uani 1 1 d .
C8 C 0.3671(3) 1.0612(3) 0.0850(2) 0.0406(5) Uani 1 1 d .
C9 C 0.3342(2) 0.5012(2) 0.24813(17) 0.0322(4) Uani 1 1 d .
C10 C 0.4493(3) 0.5533(3) 0.1534(2) 0.0439(5) Uani 1 1 d .
H10A H 0.4190 0.6207 0.1035 0.066 Uiso 1 1 calc R
H10B H 0.4423 0.4592 0.1064 0.066 Uiso 1 1 calc R
H10C H 0.5609 0.6135 0.1890 0.066 Uiso 1 1 calc R
C11 C 0.3573(2) 0.3964(3) 0.33702(19) 0.0364(4) Uani 1 1 d .
C12 C 0.4858(3) 0.3483(3) 0.3408(2) 0.0483(6) Uani 1 1 d .
H12A H 0.5655 0.3834 0.2869 0.058 Uiso 1 1 calc R
C13 C 0.4941(3) 0.2470(4) 0.4259(3) 0.0597(7) Uani 1 1 d .
H13A H 0.5800 0.2141 0.4302 0.072 Uiso 1 1 calc R
C14 C 0.3752(4) 0.1961(4) 0.5033(3) 0.0699(8) Uani 1 1 d .
H14A H 0.3778 0.1261 0.5596 0.084 Uiso 1 1 calc R
C15 C 0.2496(3) 0.2499(4) 0.4973(3) 0.0584(7) Uani 1 1 d .
H15A H 0.1696 0.2165 0.5511 0.070 Uiso 1 1 calc R
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 N1 88.61(6) . .
O1 Cu1 N2 137.57(9) . .
N1 Cu1 N2 81.19(7) . .
O1 Cu1 Cl1 94.49(5) . 2_566
N1 Cu1 Cl1 176.83(5) . 2_566
N2 Cu1 Cl1 96.89(6) . 2_566
O1 Cu1 Cl1 101.64(6) . .
N1 Cu1 Cl1 88.81(5) . .
N2 Cu1 Cl1 119.06(6) . .
Cl1 Cu1 Cl1 89.94(2) 2_566 .
Cu1 Cl1 Cu1 90.06(2) 2_566 .
C1 O1 Cu1 128.87(12) . .
C8 O4 H4 109.5 . .
C9 N1 C7 124.48(16) . .
C9 N1 Cu1 116.56(13) . .
C7 N1 Cu1 118.94(12) . .
C15 N2 C11 119.6(2) . .
C15 N2 Cu1 127.76(18) . .
C11 N2 Cu1 112.29(15) . .
O2 C1 O1 122.64(15) . .
O2 C1 C2 116.74(17) . .
O1 C1 C2 120.56(16) . .
C3 C2 C7 118.78(15) . .
C3 C2 C1 117.33(16) . .
C7 C2 C1 123.88(17) . .
C2 C3 C4 121.33(18) . .
C2 C3 H3A 119.3 . .
C4 C3 H3A 119.3 . .
C3 C4 C5 119.7(2) . .
C3 C4 H4A 120.2 . .
C5 C4 H4A 120.2 . .
C6 C5 C4 119.70(16) . .
C6 C5 C8 122.04(17) . .
C4 C5 C8 118.26(19) . .
C5 C6 C7 119.88(16) . .
C5 C6 H6A 120.1 . .
C7 C6 H6A 120.1 . .
C6 C7 C2 120.38(17) . .
C6 C7 N1 120.34(15) . .
C2 C7 N1 119.16(14) . .
O3 C8 O4 124.47(19) . .
O3 C8 C5 122.4(2) . .
O4 C8 C5 113.08(19) . .
N1 C9 C11 114.21(17) . .
N1 C9 C10 126.3(2) . .
C11 C9 C10 119.39(19) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N2 C11 C12 121.1(2) . .
N2 C11 C9 115.25(19) . .
C12 C11 C9 123.6(2) . .
C11 C12 C13 119.1(2) . .
C11 C12 H12A 120.5 . .
C13 C12 H12A 120.5 . .
C14 C13 C12 119.4(3) . .
C14 C13 H13A 120.3 . .
C12 C13 H13A 120.3 . .
C13 C14 C15 119.5(3) . .
C13 C14 H14A 120.3 . .
C15 C14 H14A 120.3 . .
N2 C15 C14 121.3(3) . .
N2 C15 H15A 119.3 . .
C14 C15 H15A 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9576(15) .
Cu1 N1 1.9744(15) .
Cu1 N2 2.003(2) .
Cu1 Cl1 2.2526(6) 2_566
Cu1 Cl1 2.6032(7) .
Cl1 Cu1 2.2526(6) 2_566
O1 C1 1.265(2) .
O2 C1 1.242(2) .
O3 C8 1.200(3) .
O4 C8 1.306(3) .
O4 H4 0.8200 .
N1 C9 1.286(3) .
N1 C7 1.420(2) .
N2 C15 1.334(3) .
N2 C11 1.355(3) .
C1 C2 1.513(2) .
C2 C3 1.381(3) .
C2 C7 1.399(2) .
C3 C4 1.381(3) .
C3 H3A 0.9300 .
C4 C5 1.397(3) .
C4 H4A 0.9300 .
C5 C6 1.389(3) .
C5 C8 1.498(3) .
C6 C7 1.391(2) .
C6 H6A 0.9300 .
C9 C11 1.483(3) .
C9 C10 1.489(3) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.385(3) .
C12 C13 1.386(4) .
C12 H12A 0.9300 .
C13 C14 1.362(4) .
C13 H13A 0.9300 .
C14 C15 1.395(4) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H10A O2 0.96 2.59 3.403(3) 142.7 2_565
C10 H10B O3 0.96 2.60 3.510(3) 157.6 1_545
O4 H4 O2 0.82 1.77 2.5737(19) 167.3 1_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Cu1 Cl1 Cu1 94.58(5) . 2_566
N1 Cu1 Cl1 Cu1 -177.09(5) . 2_566
N2 Cu1 Cl1 Cu1 -97.85(6) . 2_566
Cl1 Cu1 Cl1 Cu1 0.0 2_566 2_566
N1 Cu1 O1 C1 -23.7(2) . .
N2 Cu1 O1 C1 -99.0(2) . .
Cl1 Cu1 O1 C1 155.6(2) 2_566 .
Cl1 Cu1 O1 C1 64.8(2) . .
O1 Cu1 N1 C9 -132.22(15) . .
N2 Cu1 N1 C9 6.45(14) . .
Cl1 Cu1 N1 C9 59.3(10) 2_566 .
Cl1 Cu1 N1 C9 126.11(14) . .
O1 Cu1 N1 C7 46.16(14) . .
N2 Cu1 N1 C7 -175.18(14) . .
Cl1 Cu1 N1 C7 -122.3(9) 2_566 .
Cl1 Cu1 N1 C7 -55.51(12) . .
O1 Cu1 N2 C15 -100.6(2) . .
N1 Cu1 N2 C15 -178.7(2) . .
Cl1 Cu1 N2 C15 3.8(2) 2_566 .
Cl1 Cu1 N2 C15 97.6(2) . .
O1 Cu1 N2 C11 72.39(18) . .
N1 Cu1 N2 C11 -5.73(15) . .
Cl1 Cu1 N2 C11 176.82(15) 2_566 .
Cl1 Cu1 N2 C11 -89.40(16) . .
Cu1 O1 C1 O2 177.99(17) . .
Cu1 O1 C1 C2 -5.1(3) . .
O2 C1 C2 C3 21.6(3) . .
O1 C1 C2 C3 -155.5(2) . .
O2 C1 C2 C7 -159.2(2) . .
O1 C1 C2 C7 23.7(3) . .
C7 C2 C3 C4 -3.6(4) . .
C1 C2 C3 C4 175.6(2) . .
C2 C3 C4 C5 -0.7(4) . .
C3 C4 C5 C6 3.1(4) . .
C3 C4 C5 C8 -176.6(2) . .
C4 C5 C6 C7 -1.1(3) . .
C8 C5 C6 C7 178.6(2) . .
C5 C6 C7 C2 -3.2(3) . .
C5 C6 C7 N1 -179.23(19) . .
C3 C2 C7 C6 5.6(3) . .
C1 C2 C7 C6 -173.61(19) . .
C3 C2 C7 N1 -178.4(2) . .
C1 C2 C7 N1 2.4(3) . .
C9 N1 C7 C6 -48.1(3) . .
Cu1 N1 C7 C6 133.65(16) . .
C9 N1 C7 C2 135.8(2) . .
Cu1 N1 C7 C2 -42.4(2) . .
C6 C5 C8 O3 -176.8(3) . .
C4 C5 C8 O3 3.0(4) . .
C6 C5 C8 O4 3.9(3) . .
C4 C5 C8 O4 -176.4(2) . .
C7 N1 C9 C11 176.06(16) . .
Cu1 N1 C9 C11 -5.7(2) . .
C7 N1 C9 C10 -6.9(3) . .
Cu1 N1 C9 C10 171.41(16) . .
C15 N2 C11 C12 -1.4(3) . .
Cu1 N2 C11 C12 -175.03(18) . .
C15 N2 C11 C9 178.1(2) . .
Cu1 N2 C11 C9 4.5(2) . .
N1 C9 C11 N2 0.6(3) . .
C10 C9 C11 N2 -176.69(19) . .
N1 C9 C11 C12 -179.9(2) . .
C10 C9 C11 C12 2.8(3) . .
N2 C11 C12 C13 1.0(4) . .
C9 C11 C12 C13 -178.5(2) . .
C11 C12 C13 C14 0.5(4) . .
C12 C13 C14 C15 -1.5(5) . .
C11 N2 C15 C14 0.4(4) . .
Cu1 N2 C15 C14 172.9(2) . .
C13 C14 C15 N2 1.1(5) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.096 -0.023 0.255 45 6 ' '
2 0.096 0.023 0.745 45 6 ' '
