#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:45:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180517 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/86/7218691.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_7218691
loop_
_publ_author_name
'Huang, RongYi'
'Xue, Chen'
'Zhu, Chang-Hai'
'Wang, Zhu-Qing'
'Xu, Heng'
'Ren, Xiao-Ming'
_publ_section_title
;
 Charge-transfer metal-organic frameworks based on CuCN architecture
 units: crystal structures, luminescence properties and theoretical
 investigations
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA11652F
_journal_year                    2014
_chemical_formula_moiety         'C9 H9 Cu N3'
_chemical_formula_sum            'C9 H9 Cu N3'
_chemical_formula_weight         222.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   13.868(3)
_cell_length_b                   22.973(4)
_cell_length_c                   24.215(4)
_cell_measurement_reflns_used    2236
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      5.16
_cell_volume                     7715(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6519
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         4.81
_exptl_absorpt_coefficient_mu    2.218
_exptl_absorpt_correction_T_max  0.7614
_exptl_absorpt_correction_T_min  0.6411
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0669P)²+0.0600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                1282
_reflns_number_total             1689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra11652f2.cif
_cod_data_source_block           gg
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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_sg_symbol_H-M      Fddd
_cod_database_code               7218691
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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
C1 C 0.1413(2) 1.10150(12) 0.35830(12) 0.0601(8) Uani 0.50 1 d P
N1 N 0.1413(2) 1.10150(12) 0.35830(12) 0.0601(8) Uani 0.50 1 d P
Cu1 Cu 0.20470(3) 1.028572(18) 0.349415(17) 0.0621(2) Uani 1 1 d .
N4 N 0.0808(2) 0.90654(12) 0.24605(11) 0.0569(7) Uani 1 1 d .
N3 N 0.1258(2) 0.97182(11) 0.30705(11) 0.0631(8) Uani 1 1 d .
C5 C 0.1497(2) 0.92574(14) 0.27928(14) 0.0566(8) Uani 1 1 d .
C7 C 0.0816(3) 0.85825(13) 0.20829(13) 0.0551(8) Uani 1 1 d .
H7A H 0.1478 0.8506 0.1974 0.066 Uiso 1 1 calc R
H7B H 0.0462 0.8692 0.1753 0.066 Uiso 1 1 calc R
C3 C 0.0303(3) 0.98379(16) 0.28919(17) 0.0662(10) Uani 1 1 d .
H3 H -0.0073 1.0147 0.3015 0.079 Uiso 1 1 calc R
C6 C 0.2451(3) 0.89530(19) 0.28483(17) 0.0783(11) Uani 1 1 d .
H6A H 0.2803 0.9117 0.3152 0.117 Uiso 1 1 calc R
H6B H 0.2815 0.9002 0.2514 0.117 Uiso 1 1 calc R
H6C H 0.2345 0.8546 0.2914 0.117 Uiso 1 1 calc R
C4 C 0.0032(3) 0.94509(17) 0.25295(16) 0.0681(10) Uani 1 1 d .
H4 H -0.0562 0.9434 0.2351 0.082 Uiso 1 1 calc R
C8 C 0.0388(2) 0.80283(12) 0.23103(12) 0.0454(7) Uani 1 1 d .
C9 C 0.0118(3) 0.75948(14) 0.19474(13) 0.0548(8) Uani 1 1 d .
H9 H 0.0191 0.7654 0.1570 0.066 Uiso 1 1 calc R
C10 C 0.0260(2) 0.79275(14) 0.28657(13) 0.0562(8) Uani 1 1 d .
H10 H 0.0430 0.8214 0.3119 0.067 Uiso 1 1 calc R
N2 N 0.3341(2) 1.01511(14) 0.37000(16) 0.0725(9) Uani 0.50 1 d P
C2 C 0.3341(2) 1.01511(14) 0.37000(16) 0.0725(9) Uani 0.50 1 d P
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'
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
N1 C1 C1 0.0(4) 14_465 14_465
N1 C1 Cu1 171.8(3) 14_465 .
C1 C1 Cu1 171.8(3) 14_465 .
N2 Cu1 C1 123.60(13) . .
N2 Cu1 N3 123.50(13) . .
C1 Cu1 N3 112.41(13) . .
C5 N4 C4 105.7(3) . .
C5 N4 C7 129.6(3) . .
C4 N4 C7 124.7(3) . .
C5 N3 C3 103.8(3) . .
C5 N3 Cu1 131.5(3) . .
C3 N3 Cu1 122.9(2) . .
N3 C5 N4 113.7(3) . .
N3 C5 C6 124.0(3) . .
N4 C5 C6 122.3(3) . .
N4 C7 C8 114.5(3) . .
N4 C7 H7A 108.6 . .
C8 C7 H7A 108.6 . .
N4 C7 H7B 108.6 . .
C8 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
C4 C3 N3 110.0(3) . .
C4 C3 H3 125.0 . .
N3 C3 H3 125.0 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C3 C4 N4 106.8(3) . .
C3 C4 H4 126.6 . .
N4 C4 H4 126.6 . .
C10 C8 C9 117.8(3) . .
C10 C8 C7 123.3(3) . .
C9 C8 C7 118.9(3) . .
C8 C9 C10 121.3(3) . 21_565
C8 C9 H9 119.4 . .
C10 C9 H9 119.4 21_565 .
C8 C10 C9 120.9(3) . 21_565
C8 C10 H10 119.5 . .
C9 C10 H10 119.5 21_565 .
C2 N2 N2 0.0(4) 3 3
C2 N2 Cu1 170.0(2) 3 .
N2 N2 Cu1 170.0(2) 3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.170(6) 14_465
C1 C1 1.170(6) 14_465
C1 Cu1 1.905(3) .
Cu1 N2 1.887(3) .
Cu1 N3 1.987(3) .
N4 C5 1.326(4) .
N4 C4 1.404(4) .
N4 C7 1.438(4) .
N3 C5 1.297(4) .
N3 C3 1.421(4) .
C5 C6 1.502(5) .
C7 C8 1.509(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C3 C4 1.305(5) .
C3 H3 0.9300 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C4 H4 0.9300 .
C8 C10 1.376(4) .
C8 C9 1.380(4) .
C9 C10 1.385(5) 21_565
C9 H9 0.9300 .
C10 C9 1.385(5) 21_565
C10 H10 0.9300 .
N2 C2 1.161(7) 3
N2 N2 1.161(7) 3
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
N1 C1 Cu1 N2 75(2) 14_465 .
C1 C1 Cu1 N2 75(2) 14_465 .
N1 C1 Cu1 N3 -97(2) 14_465 .
C1 C1 Cu1 N3 -97(2) 14_465 .
N2 Cu1 N3 C5 -14.3(4) . .
C1 Cu1 N3 C5 158.0(3) . .
N2 Cu1 N3 C3 -176.4(3) . .
C1 Cu1 N3 C3 -4.2(3) . .
C3 N3 C5 N4 -0.4(4) . .
Cu1 N3 C5 N4 -165.1(2) . .
C3 N3 C5 C6 -178.7(3) . .
Cu1 N3 C5 C6 16.6(5) . .
C4 N4 C5 N3 0.4(4) . .
C7 N4 C5 N3 178.1(3) . .
C4 N4 C5 C6 178.7(3) . .
C7 N4 C5 C6 -3.5(5) . .
C5 N4 C7 C8 96.5(4) . .
C4 N4 C7 C8 -86.2(4) . .
C5 N3 C3 C4 0.3(4) . .
Cu1 N3 C3 C4 166.6(3) . .
N3 C3 C4 N4 -0.1(4) . .
C5 N4 C4 C3 -0.2(4) . .
C7 N4 C4 C3 -178.1(3) . .
N4 C7 C8 C10 -18.4(5) . .
N4 C7 C8 C9 162.3(3) . .
C10 C8 C9 C10 -0.6(6) . 21_565
C7 C8 C9 C10 178.6(3) . 21_565
C9 C8 C10 C9 0.6(5) . 21_565
C7 C8 C10 C9 -178.6(3) . 21_565
C1 Cu1 N2 C2 -37(3) . 3
N3 Cu1 N2 C2 135(3) . 3
C1 Cu1 N2 N2 -37(3) . 3
N3 Cu1 N2 N2 135(3) . 3
