#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/04/4120447.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_4120447
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         556.03
_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                83.508(5)
_cell_angle_beta                 88.837(5)
_cell_angle_gamma                67.752(5)
_cell_formula_units_Z            1
_cell_length_a                   7.123(5)
_cell_length_b                   7.543(5)
_cell_length_c                   12.009(5)
_cell_measurement_reflns_used    2301
_cell_measurement_temperature    225(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.94
_cell_volume                     593.2(6)
_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      225(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6137
_diffrn_reflns_theta_full        26.28
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.9625
_exptl_absorpt_correction_T_min  0.6443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2009)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             283
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0547
_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)+(0.1058P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                1970
_reflns_number_total             2384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4102634_si_002.cif
_cod_data_source_block           FormI225K
_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               4120447
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 0.0371(3) Uani 1 2 d S
O1 O 1.0192(4) -0.2331(3) 0.9404(2) 0.0444(6) Uani 1 1 d .
N1 N 0.7267(4) 0.1053(4) 0.9332(2) 0.0323(6) Uani 1 1 d .
C5 C 0.4976(5) 0.0104(5) 0.8301(3) 0.0348(7) Uani 1 1 d .
C6 C 0.6863(5) -0.0296(4) 0.8836(3) 0.0313(7) Uani 1 1 d .
C1 C 0.8505(5) -0.2140(5) 0.8890(3) 0.0346(7) Uani 1 1 d .
C7 C 0.5868(5) 0.2809(4) 0.9319(3) 0.0353(7) Uani 1 1 d .
H7 H 0.6160 0.3723 0.9662 0.042 Uiso 1 1 calc R
C9 C 0.3523(5) 0.1999(5) 0.8299(3) 0.0411(8) Uani 1 1 d .
H9 H 0.2260 0.2340 0.7953 0.049 Uiso 1 1 calc R
C3 C 0.6284(6) -0.3172(5) 0.7863(3) 0.0410(8) Uani 1 1 d .
H3 H 0.6091 -0.4154 0.7538 0.049 Uiso 1 1 calc R
C15 C 0.4834(5) -0.1533(5) 0.4496(3) 0.0402(8) Uani 1 1 d .
H15 H 0.4704 -0.2528 0.4153 0.048 Uiso 1 1 calc R
N2 N 1.1790(6) -0.3763(5) 0.6116(3) 0.0651(10) Uani 1 1 d .
C14 C 0.6572(5) -0.1830(5) 0.5042(3) 0.0418(8) Uani 1 1 d .
H14 H 0.7621 -0.3035 0.5084 0.050 Uiso 1 1 calc R
C12 C 0.8644(5) -0.0595(5) 0.6083(3) 0.0422(8) Uani 1 1 d .
C11 C 0.8955(5) 0.0913(6) 0.6584(3) 0.0454(9) Uani 1 1 d .
C13 C 0.6836(5) -0.0311(5) 0.5564(3) 0.0387(8) Uani 1 1 d .
N3 N 0.9218(6) 0.2131(6) 0.6952(3) 0.0655(10) Uani 1 1 d .
C2 C 0.8169(5) -0.3565(5) 0.8391(3) 0.0408(8) Uani 1 1 d .
H2 H 0.9190 -0.4784 0.8405 0.049 Uiso 1 1 calc R
C10 C 1.0381(6) -0.2392(6) 0.6117(3) 0.0471(9) Uani 1 1 d .
C8 C 0.3963(5) 0.3335(5) 0.8805(3) 0.0425(8) Uani 1 1 d .
H8 H 0.3004 0.4581 0.8807 0.051 Uiso 1 1 calc R
C4 C 0.4728(5) -0.1413(5) 0.7808(3) 0.0393(8) Uani 1 1 d .
H4 H 0.3509 -0.1213 0.7448 0.047 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'
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 180.0 . 2_757
O1 Cu1 N1 84.36(10) . .
O1 Cu1 N1 95.64(10) 2_757 .
O1 Cu1 N1 95.64(10) . 2_757
O1 Cu1 N1 84.36(10) 2_757 2_757
N1 Cu1 N1 180.00(14) . 2_757
C1 O1 Cu1 112.23(19) . .
C7 N1 C6 119.7(3) . .
C7 N1 Cu1 129.0(2) . .
C6 N1 Cu1 111.3(2) . .
C9 C5 C6 116.5(3) . .
C9 C5 C4 126.3(3) . .
C6 C5 C4 117.3(3) . .
N1 C6 C5 122.2(3) . .
N1 C6 C1 114.7(3) . .
C5 C6 C1 123.1(3) . .
O1 C1 C2 125.7(3) . .
O1 C1 C6 117.4(3) . .
C2 C1 C6 116.9(3) . .
N1 C7 C8 122.0(3) . .
C8 C9 C5 120.3(3) . .
C4 C3 C2 122.9(3) . .
C14 C15 C13 120.8(3) . 2_656
C15 C14 C13 121.0(3) . .
C13 C12 C11 121.8(3) . .
C13 C12 C10 122.6(3) . .
C11 C12 C10 115.6(3) . .
N3 C11 C12 178.0(4) . .
C12 C13 C14 120.9(3) . .
C12 C13 C15 120.9(3) . 2_656
C14 C13 C15 118.2(3) . 2_656
C1 C2 C3 120.1(3) . .
N2 C10 C12 177.0(5) . .
C9 C8 C7 119.3(3) . .
C3 C4 C5 119.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.929(2) .
Cu1 O1 1.929(2) 2_757
Cu1 N1 1.953(3) .
Cu1 N1 1.953(3) 2_757
O1 C1 1.313(4) .
N1 C7 1.321(4) .
N1 C6 1.355(4) .
C5 C9 1.412(5) .
C5 C6 1.412(5) .
C5 C4 1.415(5) .
C6 C1 1.434(4) .
C1 C2 1.385(4) .
C7 C8 1.397(5) .
C9 C8 1.366(5) .
C3 C4 1.364(5) .
C3 C2 1.408(5) .
C15 C14 1.343(5) .
C15 C13 1.443(5) 2_656
N2 C10 1.136(5) .
C14 C13 1.439(5) .
C12 C13 1.373(5) .
C12 C11 1.434(5) .
C12 C10 1.445(5) .
C11 N3 1.141(5) .
C13 C15 1.443(5) 2_656
