#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:18:28 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223751 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/02/7700265.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_7700265
loop_
_publ_author_name
'Yang, Mingxue'
'Chen, Xu-Lin'
'Lu, Can-Zhong'
_publ_section_title
;
 Efficiently luminescent copper(i) iodide complexes with
 crystallization-induced emission enhancement (CIEE).
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10790
_journal_page_last               10794
_journal_paper_doi               10.1039/c9dt01910c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C18 H18 Cu2 I2 N6'
_chemical_formula_sum            'C18 H18 Cu2 I2 N6'
_chemical_formula_weight         699.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-03 deposited with the CCDC.    2019-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                111.300(5)
_cell_angle_beta                 109.905(4)
_cell_angle_gamma                99.247(4)
_cell_formula_units_Z            1
_cell_length_a                   7.5443(3)
_cell_length_b                   8.7471(5)
_cell_length_c                   9.5306(5)
_cell_measurement_reflns_used    3093
_cell_measurement_temperature    100.01(13)
_cell_measurement_theta_max      68.9050
_cell_measurement_theta_min      5.5310
_cell_volume                     521.13(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  71.00   1.00    1.00    --    0.00  57.00 -90.00   95
  2  ω    -82.00 -34.00   1.00    1.00    --    0.00 178.00   0.00   48
  3  ω     23.00 114.00   1.00    1.00    --   54.00-125.00 120.00   91
  4  ω    -19.00  85.00   1.00    1.00    --   54.00 -38.00-150.00  104
  5  ω     21.00 126.00   1.00    1.00    --   54.00  77.00-120.00  105
  6  ω    -17.00  78.00   1.00    1.00    --   54.00 -57.00  60.00   95
  7  ω     23.00 127.00   1.00    1.00    --   54.00  38.00  30.00  104
  8  ω    -18.00  87.00   1.00    1.00    --   54.00 -77.00 -30.00  105
  9  ω    -19.00  85.00   1.00    1.00    --   54.00 -38.00  90.00  104
 10  ω     82.00 178.00   1.00    1.00    --  108.00  50.00  60.00   96
 11  ω    100.00 178.00   1.00    1.00    --  108.00 111.00 -30.00   78
 12  ω    100.00 178.00   1.00    1.00    --  108.00 111.00-120.00   78
 13  ω    100.00 178.00   1.00    1.00    --  108.00 111.00  30.00   78
 14  ω     38.00 134.00   1.00    1.00    --  108.00 -63.00 -30.00   96
 15  ω     36.00 141.00   1.00    1.00    --  108.00 -77.00-150.00  105
 16  ω     77.00 178.00   1.00    1.00    --  108.00  38.00 120.00  101
 17  ω     36.00 134.00   1.00    1.00    --  108.00 -50.00 120.00   98
 18  ω     34.00 113.00   1.00    1.00    --  108.00-111.00   0.00   79
 19  ω     35.00 139.00   1.00    1.00    --  108.00 -38.00-120.00  104
 20  ω     34.00 113.00   1.00    1.00    --  108.00-111.00-180.00   79
 21  ω     34.00 113.00   1.00    1.00    --  108.00-111.00  90.00   79
 22  ω     32.00 178.00   1.00    1.00    --  108.00 -12.00  60.00  146
 23  ω    -82.00 -34.00   1.00    1.00    --    0.00 178.00 150.00   48
 24  ω    -82.00 -34.00   1.00    1.00    --    0.00 178.00 -60.00   48
 25  ω     21.00 126.00   1.00    1.00    --   54.00  77.00 150.00  105
 26  ω     21.00 126.00   1.00    1.00    --   54.00  77.00 -60.00  105
 27  ω     21.00 126.00   1.00    1.00    --   54.00  77.00-150.00  105
 28  ω     21.00 126.00   1.00    1.00    --   54.00  77.00 120.00  105
 29  ω     21.00  89.00   1.00    1.00    --   54.00  77.00   0.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1924854000
_diffrn_orient_matrix_UB_12      0.0786224000
_diffrn_orient_matrix_UB_13      0.1637458000
_diffrn_orient_matrix_UB_21      -0.0141221000
_diffrn_orient_matrix_UB_22      0.1827771000
_diffrn_orient_matrix_UB_23      0.0342217000
_diffrn_orient_matrix_UB_31      -0.1243853000
_diffrn_orient_matrix_UB_32      -0.0188479000
_diffrn_orient_matrix_UB_33      0.0953481000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5238
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.244
_diffrn_reflns_theta_min         5.529
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    25.907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             332
_exptl_crystal_preparation       Luminescent,Luminescent
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.979
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0587P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1843
_reflns_number_total             1927
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01910c2.cif
_cod_data_source_block           1897169_CuINN
_cod_depositor_comments
'Adding full bibliography for 7700264--7700265.cif.'
_cod_original_cell_volume        521.13(5)
_cod_database_code               7700265
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cu I C H O N P'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.357
_shelx_estimated_absorpt_t_min   0.182
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_olex2_date_sample_data_collection 2019-01-29
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.564
_oxdiff_exptl_absorpt_empirical_full_min 0.436
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
I1 I 0.79904(4) 0.65906(4) 0.04383(4) 0.02048(15) Uani 1 1 d .
Cu1 Cu 0.57729(11) 0.51782(10) 0.14948(9) 0.0199(2) Uani 1 1 d .
N2 N 0.6963(6) 0.6297(6) 0.5018(5) 0.0181(9) Uani 1 1 d .
N3 N 0.7012(6) 0.3924(6) 0.2909(5) 0.0182(9) Uani 1 1 d .
N1 N 0.6319(7) 0.6903(6) 0.3875(5) 0.0203(9) Uani 1 1 d .
C1 C 0.6304(8) 0.8469(7) 0.4729(7) 0.0224(11) Uani 1 1 d .
H1 H 0.591167 0.921232 0.425245 0.027 Uiso 1 1 calc R
C2 C 0.6944(8) 0.8900(7) 0.6435(7) 0.0236(11) Uani 1 1 d .
H2 H 0.706190 0.994741 0.730085 0.028 Uiso 1 1 calc R
C3 C 0.7358(8) 0.7480(7) 0.6573(6) 0.0212(11) Uani 1 1 d .
H3 H 0.783193 0.734759 0.756822 0.025 Uiso 1 1 calc R
C4 C 0.7366(7) 0.4704(6) 0.4521(6) 0.0171(10) Uani 1 1 d .
C5 C 0.8088(8) 0.4049(7) 0.5650(6) 0.0210(11) Uani 1 1 d .
H5 H 0.830775 0.463678 0.678180 0.025 Uiso 1 1 calc R
C6 C 0.8470(8) 0.2511(7) 0.5056(7) 0.0221(11) Uani 1 1 d .
H6 H 0.895676 0.201254 0.578239 0.027 Uiso 1 1 calc R
C7 C 0.8149(8) 0.1690(7) 0.3405(7) 0.0232(11) Uani 1 1 d .
H7 H 0.843372 0.063863 0.299814 0.028 Uiso 1 1 calc R
C8 C 0.7411(7) 0.2414(7) 0.2357(6) 0.0185(10) Uani 1 1 d .
C9 C 0.7112(8) 0.1662(7) 0.0576(6) 0.0228(11) Uani 1 1 d .
H9A H 0.576453 0.155045 -0.014853 0.034 Uiso 1 1 calc GR
H9B H 0.728190 0.051619 0.025249 0.034 Uiso 1 1 calc GR
H9C H 0.809272 0.242869 0.045927 0.034 Uiso 1 1 calc GR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
Cu1 I1 Cu1 58.95(3) . 2_665
I1 Cu1 I1 121.05(3) . 2_665
Cu1 Cu1 I1 60.23(3) 2_665 2_665
Cu1 Cu1 I1 60.82(3) 2_665 .
N3 Cu1 I1 117.13(12) . .
N3 Cu1 I1 109.07(12) . 2_665
N3 Cu1 Cu1 142.66(13) . 2_665
N1 Cu1 I1 113.58(12) . 2_665
N1 Cu1 I1 110.03(12) . .
N1 Cu1 Cu1 139.00(13) . 2_665
N1 Cu1 N3 78.25(17) . .
N1 N2 C4 118.9(4) . .
C3 N2 N1 111.5(4) . .
C3 N2 C4 129.1(4) . .
C4 N3 Cu1 114.8(3) . .
C4 N3 C8 117.7(4) . .
C8 N3 Cu1 127.5(3) . .
N2 N1 Cu1 113.1(3) . .
C1 N1 Cu1 141.8(4) . .
C1 N1 N2 105.1(4) . .
N1 C1 C2 111.6(5) . .
C3 C2 C1 104.9(5) . .
N2 C3 C2 106.9(4) . .
N3 C4 N2 114.6(4) . .
N3 C4 C5 124.1(5) . .
C5 C4 N2 121.3(5) . .
C6 C5 C4 117.0(5) . .
C5 C6 C7 120.3(5) . .
C8 C7 C6 119.2(5) . .
N3 C8 C7 121.7(5) . .
N3 C8 C9 115.3(4) . .
C7 C8 C9 122.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.5934(8) .
I1 Cu1 2.6086(8) 2_665
Cu1 Cu1 2.5595(14) 2_665
Cu1 N3 2.107(4) .
Cu1 N1 2.066(4) .
N2 N1 1.359(6) .
N2 C3 1.357(6) .
N2 C4 1.419(7) .
N3 C4 1.341(6) .
N3 C8 1.358(7) .
N1 C1 1.318(7) .
C1 C2 1.407(7) .
C2 C3 1.369(8) .
C4 C5 1.390(7) .
C5 C6 1.377(8) .
C6 C7 1.383(8) .
C7 C8 1.380(7) .
C8 C9 1.498(7) .
