#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:45:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180517 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/86/7218656.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_7218656
loop_
_publ_author_name
'Hsu, Wayne'
'Chen, Kuan-Ting'
'Li, Yu-Sian'
'Cheng, Po-Wen'
'Chen, Tsun-Ren'
'Chen, Jhy-Der'
_publ_section_title
;
 Crystal-to-crystal transformations and photoluminescence changes in the
 Cu(i) coordination networks based on a formamidinate ligand
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              10640
_journal_paper_doi               10.1039/C4CE01791A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C14 H15 Cu N4 O'
_chemical_formula_weight         318.84
_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                 106.7220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6688(3)
_cell_length_b                   11.4952(3)
_cell_length_c                   12.9734(3)
_cell_measurement_reflns_used    7805
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.41
_cell_volume                     1523.78(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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13493
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.7625
_exptl_absorpt_correction_T_min  0.5342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0327
_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)+(0.0455P)²+0.5801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                2991
_reflns_number_total             3752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01791a2.cif
_cod_data_source_block           1a
_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 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        1523.77(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7218656
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
_atom_site_refinement_flags
Cu Cu 0.42339(2) 0.58461(2) 0.463020(19) 0.03027(10) Uani 1 1 d .
O O 0.1950(6) 0.1355(3) 0.5093(4) 0.194(2) Uani 1 1 d .
N1 N -0.1086(2) 0.5051(3) 0.2946(2) 0.0703(7) Uani 1 1 d .
N2 N 0.28669(16) 0.47938(15) 0.47834(13) 0.0306(4) Uani 1 1 d .
N3 N 0.44270(16) 0.37523(15) 0.60563(13) 0.0297(3) Uani 1 1 d .
N4 N 0.53773(18) 0.19051(17) 0.89766(15) 0.0408(4) Uani 1 1 d .
C1 C -0.0285(3) 0.5948(3) 0.3138(3) 0.0681(9) Uani 1 1 d .
H1A H -0.0620 0.6662 0.2849 0.082 Uiso 1 1 calc R
C2 C 0.1022(3) 0.5909(2) 0.3739(2) 0.0512(6) Uani 1 1 d .
H2A H 0.1536 0.6576 0.3840 0.061 Uiso 1 1 calc R
C3 C 0.15447(19) 0.48593(19) 0.41846(16) 0.0336(4) Uani 1 1 d .
C4 C 0.0716(2) 0.3908(2) 0.3975(2) 0.0489(6) Uani 1 1 d .
H4B H 0.1020 0.3179 0.4244 0.059 Uiso 1 1 calc R
C5 C -0.0563(3) 0.4054(3) 0.3363(3) 0.0645(8) Uani 1 1 d .
H5A H -0.1100 0.3400 0.3235 0.077 Uiso 1 1 calc R
C6 C 0.31932(19) 0.40273(16) 0.55753(16) 0.0298(4) Uani 1 1 d .
H6A H 0.2535 0.3671 0.5801 0.036 Uiso 1 1 calc R
C7 C 0.4368(2) 0.2653(2) 0.87155(18) 0.0420(5) Uani 1 1 d .
H7A H 0.3888 0.2757 0.9204 0.050 Uiso 1 1 calc R
C8 C 0.4001(2) 0.3275(2) 0.77706(17) 0.0384(5) Uani 1 1 d .
H8A H 0.3295 0.3784 0.7635 0.046 Uiso 1 1 calc R
C9 C 0.46943(19) 0.31368(17) 0.70151(16) 0.0309(4) Uani 1 1 d .
C10 C 0.5742(2) 0.2361(2) 0.72893(18) 0.0407(5) Uani 1 1 d .
H10A H 0.6247 0.2244 0.6821 0.049 Uiso 1 1 calc R
C11 C 0.6031(2) 0.1770(2) 0.82427(19) 0.0454(6) Uani 1 1 d .
H11A H 0.6722 0.1244 0.8392 0.054 Uiso 1 1 calc R
C12 C 0.2305(9) 0.0264(6) 0.6630(5) 0.208(4) Uani 1 1 d .
H12A H 0.2097 0.0969 0.6941 0.312 Uiso 1 1 calc R
H12B H 0.3183 0.0032 0.7003 0.312 Uiso 1 1 calc R
H12C H 0.1707 -0.0338 0.6692 0.312 Uiso 1 1 calc R
C13 C 0.2200(6) 0.0454(4) 0.5519(4) 0.1243(18) Uani 1 1 d .
C14 C 0.2554(12) -0.0507(7) 0.4942(6) 0.289(7) Uani 1 1 d .
H14A H 0.2352 -0.0315 0.4192 0.434 Uiso 1 1 calc R
H14B H 0.2072 -0.1187 0.5028 0.434 Uiso 1 1 calc R
H14C H 0.3475 -0.0658 0.5223 0.434 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
N3 Cu N2 149.82(7) 3_666 .
N3 Cu N4 105.37(7) 3_666 2_656
N2 Cu N4 103.78(7) . 2_656
N3 Cu Cu 82.95(5) 3_666 3_666
N2 Cu Cu 84.58(5) . 3_666
N4 Cu Cu 99.83(6) 2_656 3_666
C1 N1 C5 115.4(2) . .
C6 N2 C3 117.65(17) . .
C6 N2 Cu 117.11(13) . .
C3 N2 Cu 124.96(13) . .
C6 N3 C9 117.69(16) . .
C6 N3 Cu 119.34(13) . 3_666
C9 N3 Cu 122.90(13) . 3_666
C11 N4 C7 115.98(18) . .
C11 N4 Cu 121.66(14) . 2_646
C7 N4 Cu 121.93(14) . 2_646
N1 C1 C2 125.0(3) . .
N1 C1 H1A 117.5 . .
C2 C1 H1A 117.5 . .
C3 C2 C1 118.8(3) . .
C3 C2 H2A 120.6 . .
C1 C2 H2A 120.6 . .
C4 C3 C2 116.7(2) . .
C4 C3 N2 123.4(2) . .
C2 C3 N2 119.9(2) . .
C5 C4 C3 119.3(3) . .
C5 C4 H4B 120.4 . .
C3 C4 H4B 120.4 . .
N1 C5 C4 124.9(3) . .
N1 C5 H5A 117.5 . .
C4 C5 H5A 117.5 . .
N2 C6 N3 121.99(18) . .
N2 C6 H6A 119.0 . .
N3 C6 H6A 119.0 . .
N4 C7 C8 124.03(19) . .
N4 C7 H7A 118.0 . .
C8 C7 H7A 118.0 . .
C7 C8 C9 119.61(19) . .
C7 C8 H8A 120.2 . .
C9 C8 H8A 120.2 . .
N3 C9 C10 119.86(17) . .
N3 C9 C8 123.88(18) . .
C10 C9 C8 116.20(18) . .
C11 C10 C9 120.28(18) . .
C11 C10 H10A 119.9 . .
C9 C10 H10A 119.9 . .
N4 C11 C10 123.9(2) . .
N4 C11 H11A 118.1 . .
C10 C11 H11A 118.1 . .
C13 C12 H12A 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C13 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O C13 C12 123.6(6) . .
O C13 C14 119.4(6) . .
C12 C13 C14 116.7(6) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N3 1.9441(16) 3_666
Cu N2 1.9484(17) .
Cu N4 2.1189(17) 2_656
Cu Cu 2.5444(5) 3_666
O C13 1.167(5) .
N1 C1 1.316(4) .
N1 C5 1.321(4) .
N2 C6 1.322(2) .
N2 C3 1.403(2) .
N3 C6 1.323(2) .
N3 C9 1.387(2) .
N3 Cu 1.9441(16) 3_666
N4 C11 1.341(3) .
N4 C7 1.343(3) .
N4 Cu 2.1189(17) 2_646
C1 C2 1.388(4) .
C1 H1A 0.9300 .
C2 C3 1.385(3) .
C2 H2A 0.9300 .
C3 C4 1.383(3) .
C4 C5 1.378(4) .
C4 H4B 0.9300 .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.375(3) .
C7 H7A 0.9300 .
C8 C9 1.397(3) .
C8 H8A 0.9300 .
C9 C10 1.394(3) .
C10 C11 1.366(3) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 C13 1.430(7) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.445(8) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
