#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:34:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180440 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/09/7210957.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_7210957
loop_
_publ_author_name
'Yuan, Shuai'
'Wang, Hua'
'Wang, Deng-Xu'
'Lu, Hai-Feng'
'Feng, Sheng-Yu'
'Sun, Di'
_publ_section_title
;
 Reactant ratio-modulated six new copper(i)--iodide coordination complexes
 based on diverse [CumIm] aggregates and biimidazole linkers: syntheses,
 structures and temperature-dependent luminescence properties
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              7792
_journal_paper_doi               10.1039/c3ce41021h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C12 H10 Cu I N4'
_chemical_formula_weight         400.68
_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                115.680(3)
_cell_angle_beta                 101.089(3)
_cell_angle_gamma                109.236(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7974(16)
_cell_length_b                   9.6942(19)
_cell_length_c                   11.209(2)
_cell_measurement_temperature    298(2)
_cell_volume                     662.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3314
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    3.963
_exptl_absorpt_correction_T_max  0.8265
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0310
_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)+(0.0349P)²+0.7605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                1975
_reflns_number_total             2309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41021h.txt
_cod_data_source_block           p5
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7210957
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 -0.08488(9) 0.50522(7) -0.16264(6) 0.05658(18) Uani 1 1 d .
I1 I -0.42503(4) 0.50218(4) -0.20892(4) 0.06204(15) Uani 1 1 d .
C1 C 0.3206(6) 0.7774(5) 0.0371(5) 0.0466(10) Uani 1 1 d .
H1 H 0.3706 0.6987 0.0162 0.056 Uiso 1 1 calc R
C2 C 0.1231(7) 0.8873(6) 0.0392(5) 0.0533(11) Uani 1 1 d .
H2 H 0.0076 0.8967 0.0189 0.064 Uiso 1 1 calc R
C3 C 0.3033(7) 1.0204(6) 0.1302(5) 0.0542(11) Uani 1 1 d .
H3 H 0.3354 1.1368 0.1829 0.065 Uiso 1 1 calc R
C4 C 0.6403(6) 1.0406(5) 0.2133(4) 0.0420(9) Uani 1 1 d .
C5 C 0.7466(7) 1.2169(5) 0.2714(5) 0.0518(11) Uani 1 1 d .
H5 H 0.6834 1.2790 0.2592 0.062 Uiso 1 1 calc R
C6 C 0.9470(7) 1.2976(6) 0.3474(5) 0.0589(12) Uani 1 1 d .
H6 H 1.0193 1.4158 0.3869 0.071 Uiso 1 1 calc R
C7 C 1.0446(7) 1.2083(6) 0.3669(5) 0.0556(11) Uani 1 1 d .
H7 H 1.1808 1.2646 0.4170 0.067 Uiso 1 1 calc R
C8 C 0.9350(6) 1.0333(5) 0.3103(4) 0.0422(9) Uani 1 1 d .
C9 C 0.7334(6) 0.9491(5) 0.2339(4) 0.0421(9) Uani 1 1 d .
H9 H 0.6607 0.8315 0.1965 0.051 Uiso 1 1 calc R
C10 C 0.9659(6) 0.7661(5) 0.2369(5) 0.0476(10) Uani 1 1 d .
H10 H 0.8478 0.6930 0.1560 0.057 Uiso 1 1 calc R
C11 C 1.2443(6) 0.8633(6) 0.4002(5) 0.0573(12) Uani 1 1 d .
H11 H 1.3555 0.8678 0.4535 0.069 Uiso 1 1 calc R
C12 C 1.2084(6) 0.9975(6) 0.4320(5) 0.0538(11) Uani 1 1 d .
H12 H 1.2890 1.1108 0.5095 0.065 Uiso 1 1 calc R
N1 N 0.1340(5) 0.7344(5) -0.0199(4) 0.0485(8) Uani 1 1 d .
N2 N 0.4323(5) 0.9509(4) 0.1304(4) 0.0417(8) Uani 1 1 d .
N3 N 1.0290(5) 0.9361(4) 0.3281(3) 0.0433(8) Uani 1 1 d .
N4 N 1.0915(5) 0.7165(5) 0.2762(4) 0.0493(9) 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
N4 Cu1 N1 131.54(14) 2_665 .
N4 Cu1 I1 115.57(10) 2_665 .
N1 Cu1 I1 112.88(10) . .
N1 C1 N2 111.7(4) . .
N1 C1 H1 124.2 . .
N2 C1 H1 124.2 . .
C3 C2 N1 110.0(4) . .
C3 C2 H2 125.0 . .
N1 C2 H2 125.0 . .
C2 C3 N2 106.6(4) . .
C2 C3 H3 126.7 . .
N2 C3 H3 126.7 . .
C9 C4 C5 120.8(4) . .
C9 C4 N2 119.0(4) . .
C5 C4 N2 120.3(4) . .
C6 C5 C4 118.5(4) . .
C6 C5 H5 120.7 . .
C4 C5 H5 120.7 . .
C5 C6 C7 121.9(4) . .
C5 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
C6 C7 C8 118.5(4) . .
C6 C7 H7 120.7 . .
C8 C7 H7 120.7 . .
C9 C8 C7 120.8(4) . .
C9 C8 N3 118.7(4) . .
C7 C8 N3 120.5(4) . .
C8 C9 C4 119.5(4) . .
C8 C9 H9 120.3 . .
C4 C9 H9 120.3 . .
N4 C10 N3 111.6(4) . .
N4 C10 H10 124.2 . .
N3 C10 H10 124.2 . .
C12 C11 N4 109.8(4) . .
C12 C11 H11 125.1 . .
N4 C11 H11 125.1 . .
C11 C12 N3 106.7(4) . .
C11 C12 H12 126.6 . .
N3 C12 H12 126.6 . .
C1 N1 C2 105.7(4) . .
C1 N1 Cu1 128.1(3) . .
C2 N1 Cu1 126.1(3) . .
C1 N2 C3 106.0(4) . .
C1 N2 C4 126.2(3) . .
C3 N2 C4 127.8(4) . .
C10 N3 C12 106.4(4) . .
C10 N3 C8 125.8(3) . .
C12 N3 C8 127.5(4) . .
C10 N4 C11 105.4(4) . .
C10 N4 Cu1 126.1(3) . 2_665
C11 N4 Cu1 127.6(3) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.943(4) 2_665
Cu1 N1 1.944(4) .
Cu1 I1 2.5904(8) .
C1 N1 1.308(5) .
C1 N2 1.357(5) .
C1 H1 0.9300 .
C2 C3 1.339(7) .
C2 N1 1.377(5) .
C2 H2 0.9300 .
C3 N2 1.382(5) .
C3 H3 0.9300 .
C4 C9 1.380(6) .
C4 C5 1.388(6) .
C4 N2 1.429(5) .
C5 C6 1.373(7) .
C5 H5 0.9300 .
C6 C7 1.382(7) .
C6 H6 0.9300 .
C7 C8 1.384(6) .
C7 H7 0.9300 .
C8 C9 1.379(6) .
C8 N3 1.425(5) .
C9 H9 0.9300 .
C10 N4 1.308(5) .
C10 N3 1.347(5) .
C10 H10 0.9300 .
C11 C12 1.332(7) .
C11 N4 1.381(6) .
C11 H11 0.9300 .
C12 N3 1.375(5) .
C12 H12 0.9300 .
N4 Cu1 1.943(4) 2_665
