#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/04/4120441.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_4120441
loop_
_publ_author_name
'Liu, Guangfeng'
'Liu, Jie'
'Liu, Yang'
'Tao, Xutang'
_publ_section_title
;
 Oriented Single-Crystal-to-Single-Crystal Phase Transition with Dramatic
 Changes in the Dimensions of Crystals.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              590
_journal_page_last               593
_journal_paper_doi               10.1021/ja4102634
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C18 H12 Cu N2 O2, C12 H4 N4'
_chemical_formula_sum            'C30 H16 Cu N6 O2'
_chemical_formula_weight         556.04
_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                77.2600(10)
_cell_angle_beta                 73.5540(10)
_cell_angle_gamma                78.1320(10)
_cell_formula_units_Z            1
_cell_length_a                   8.0350(5)
_cell_length_b                   8.2606(6)
_cell_length_c                   9.7665(7)
_cell_measurement_reflns_used    4970
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.56
_cell_volume                     599.26(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6572
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.9140
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2009)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             283
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0253
_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)+(0.0528P)²+0.1927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                2411
_reflns_number_total             2453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4102634_si_002.cif
_cod_data_source_block           FormII
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/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_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               4120441
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 Cu 1.0000 0.0000 1.0000 0.02869(11) Uani 1 2 d S
O1 O 0.92332(16) -0.09131(14) 0.86629(13) 0.0360(3) Uani 1 1 d .
N1 N 0.94173(17) 0.21642(16) 0.88088(14) 0.0297(3) Uani 1 1 d .
N2 N 0.6966(2) 0.7946(2) 0.42294(19) 0.0547(4) Uani 1 1 d .
N3 N 0.6093(3) 0.4278(2) 0.1987(2) 0.0600(5) Uani 1 1 d .
C1 C 0.9525(2) 0.3690(2) 0.89602(19) 0.0377(4) Uani 1 1 d .
H1 H 0.9916 0.3815 0.9735 0.045 Uiso 1 1 calc R
C2 C 0.9066(3) 0.5122(2) 0.7984(2) 0.0458(4) Uani 1 1 d .
H2 H 0.9159 0.6182 0.8108 0.055 Uiso 1 1 calc R
C3 C 0.8483(3) 0.4945(2) 0.68523(19) 0.0407(4) Uani 1 1 d .
H3 H 0.8170 0.5891 0.6204 0.049 Uiso 1 1 calc R
C4 C 0.8350(2) 0.3337(2) 0.66554(17) 0.0319(3) Uani 1 1 d .
C5 C 0.88400(19) 0.19687(19) 0.76906(16) 0.0274(3) Uani 1 1 d .
C6 C 0.87674(19) 0.02676(19) 0.76307(16) 0.0290(3) Uani 1 1 d .
C7 C 0.8201(2) 0.0003(2) 0.64963(18) 0.0345(3) Uani 1 1 d .
H7 H 0.8131 -0.1082 0.6421 0.041 Uiso 1 1 calc R
C8 C 0.7730(2) 0.1366(2) 0.54563(17) 0.0369(4) Uani 1 1 d .
H8 H 0.7375 0.1154 0.4694 0.044 Uiso 1 1 calc R
C9 C 0.7776(2) 0.2994(2) 0.55254(17) 0.0370(4) Uani 1 1 d .
H9 H 0.7431 0.3868 0.4832 0.044 Uiso 1 1 calc R
C10 C 0.6517(2) 0.7690(2) 0.32948(19) 0.0394(4) Uani 1 1 d .
C11 C 0.5980(2) 0.7383(2) 0.21128(18) 0.0348(3) Uani 1 1 d .
C12 C 0.5493(2) 0.8673(2) 0.10730(17) 0.0326(3) Uani 1 1 d .
C13 C 0.5497(2) 1.0402(2) 0.11430(18) 0.0355(3) Uani 1 1 d .
H13 H 0.5825 1.0651 0.1904 0.043 Uiso 1 1 calc R
C14 C 0.4970(2) 0.8341(2) -0.01158(18) 0.0355(3) Uani 1 1 d .
H14 H 0.4953 0.7237 -0.0178 0.043 Uiso 1 1 calc R
C15 C 0.6031(2) 0.5653(2) 0.20483(19) 0.0406(4) 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 O1 179.999(1) . 2_757
O1 Cu1 N1 84.53(5) . .
O1 Cu1 N1 95.47(5) 2_757 .
O1 Cu1 N1 95.48(5) . 2_757
O1 Cu1 N1 84.52(5) 2_757 2_757
N1 Cu1 N1 179.999(1) . 2_757
C6 O1 Cu1 111.82(9) . .
C1 N1 C5 119.56(13) . .
C1 N1 Cu1 129.31(11) . .
C5 N1 Cu1 111.13(10) . .
N1 C1 C2 121.82(15) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C3 C2 C1 119.29(16) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 120.52(15) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C9 C4 C5 118.05(14) . .
C9 C4 C3 125.72(14) . .
C5 C4 C3 116.23(14) . .
N1 C5 C4 122.58(14) . .
N1 C5 C6 115.03(13) . .
C4 C5 C6 122.39(14) . .
O1 C6 C7 125.43(14) . .
O1 C6 C5 117.44(13) . .
C7 C6 C5 117.12(14) . .
C6 C7 C8 120.45(15) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C9 C8 C7 122.42(15) . .
C9 C8 H8 118.8 . .
C7 C8 H8 118.8 . .
C8 C9 C4 119.56(14) . .
C8 C9 H9 120.2 . .
C4 C9 H9 120.2 . .
N2 C10 C11 179.1(2) . .
C12 C11 C10 121.72(15) . .
C12 C11 C15 122.11(15) . .
C10 C11 C15 116.14(15) . .
C11 C12 C14 120.98(15) . .
C11 C12 C13 121.00(15) . .
C14 C12 C13 118.02(15) . .
C14 C13 C12 120.71(15) 2_675 .
C14 C13 H13 119.6 2_675 .
C12 C13 H13 119.6 . .
C13 C14 C12 121.28(15) 2_675 .
C13 C14 H14 119.4 2_675 .
C12 C14 H14 119.4 . .
N3 C15 C11 179.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9326(11) .
Cu1 O1 1.9326(11) 2_757
Cu1 N1 1.9533(13) .
Cu1 N1 1.9534(12) 2_757
O1 C6 1.3181(19) .
N1 C1 1.324(2) .
N1 C5 1.3525(19) .
N2 C10 1.145(2) .
N3 C15 1.141(3) .
C1 C2 1.402(2) .
C1 H1 0.9300 .
C2 C3 1.362(3) .
C2 H2 0.9300 .
C3 C4 1.413(2) .
C3 H3 0.9300 .
C4 C9 1.411(2) .
C4 C5 1.412(2) .
C5 C6 1.433(2) .
C6 C7 1.384(2) .
C7 C8 1.407(2) .
C7 H7 0.9300 .
C8 C9 1.370(3) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.428(2) .
C11 C12 1.377(2) .
C11 C15 1.436(2) .
C12 C14 1.437(2) .
C12 C13 1.445(2) .
C13 C14 1.349(2) 2_675
C13 H13 0.9300 .
C14 C13 1.349(2) 2_675
C14 H14 0.9300 .
