#------------------------------------------------------------------------------
#$Date: 2020-08-05 04:50:20 +0300 (Wed, 05 Aug 2020) $
#$Revision: 254821 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/09/7240994.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_7240994
loop_
_publ_author_name
'Zhang, Yu'
'Yang, Qing Feng'
'Li, Xiaoping'
'Miao, Chengxia'
'Hou, Qin'
'Ai, Shiyun'
_publ_section_title
;
 One Cu(I)-I coordination polymer fluorescent chemosensor with amino-rich
 sites for nitro aromatic compounds (NACs) detection in water
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00835D
_journal_year                    2020
_chemical_formula_moiety         'C6 H12 Cu2 I2 N12'
_chemical_formula_sum            'C6 H12 Cu2 I2 N12'
_chemical_formula_weight         633.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-07-10 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                82.327(6)
_cell_angle_beta                 80.162(6)
_cell_angle_gamma                77.648(6)
_cell_formula_units_Z            1
_cell_length_a                   4.0787(3)
_cell_length_b                   9.0943(6)
_cell_length_c                   10.9148(7)
_cell_measurement_reflns_used    2062
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9230
_cell_measurement_theta_min      3.8020
_cell_volume                     387.69(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9737
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  88.00   1.00    1.00    --   18.81  57.00 150.00   91
  2  ω    -13.00  90.00   1.00    1.00    --   18.81  77.00-120.00  103
  3  ω    -13.00  90.00   1.00    1.00    --   18.81  77.00  30.00  103
  4  ω    -50.00  40.00   1.00    1.00    --   18.81 -57.00 -90.00   90
  5  ω    -50.00   6.00   1.00    1.00    --   18.81 -57.00   0.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1532167000
_diffrn_orient_matrix_UB_12      -0.0037923000
_diffrn_orient_matrix_UB_13      -0.0208063000
_diffrn_orient_matrix_UB_21      -0.0534437000
_diffrn_orient_matrix_UB_22      -0.0385856000
_diffrn_orient_matrix_UB_23      0.0584519000
_diffrn_orient_matrix_UB_31      -0.0778503000
_diffrn_orient_matrix_UB_32      0.0702630000
_diffrn_orient_matrix_UB_33      0.0233479000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2914
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         3.134
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0042(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0120P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1259
_reflns_number_total             1390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00835d2.cif
_cod_data_source_block           170814hq5
_cod_database_code               7240994
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Br Cu'
_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.
;
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2.a Rotating group:
 N4(H4A,H4B), N5(H5A,H5B)
2.b X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
;
_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 1.664
_oxdiff_exptl_absorpt_empirical_full_min 0.692
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.12779(7) 0.69117(3) 0.41383(3) 0.02628(15) Uani 1 1 d . . . . .
Cu1 Cu 0.57492(16) 0.60688(7) 0.57099(6) 0.0390(2) Uani 1 1 d . . . . .
N1 N 0.4282(9) 0.6968(4) 0.7356(4) 0.0260(9) Uani 1 1 d . . . . .
N6 N 0.1812(10) 0.4956(4) 0.8268(4) 0.0365(11) Uani 1 1 d . . . . .
H6A H 0.085803 0.446042 0.890726 0.044 Uiso 1 1 calc R . . . .
H6B H 0.213018 0.463328 0.754327 0.044 Uiso 1 1 calc R . . . .
N3 N 0.2240(10) 0.6674(4) 0.9547(4) 0.0282(9) Uani 1 1 d . . . . .
N2 N 0.4590(10) 0.8837(4) 0.8664(4) 0.0335(10) Uani 1 1 d . . . . .
N4 N 0.6060(12) 0.9197(5) 0.6536(4) 0.0484(12) Uani 1 1 d . . . . .
H4A H 0.737725 0.975067 0.674816 0.058 Uiso 1 1 d GR . . . .
H4B H 0.733422 0.868918 0.592316 0.058 Uiso 1 1 d GR . . . .
N5 N 0.3000(12) 0.8404(5) 1.0765(4) 0.0520(13) Uani 1 1 d . . . . .
H5A H 0.302280 0.936404 1.068677 0.062 Uiso 1 1 d GR . . . .
H5B H 0.112019 0.824784 1.122757 0.062 Uiso 1 1 d GR . . . .
C2 C 0.2799(11) 0.6229(5) 0.8401(5) 0.0252(11) Uani 1 1 d . . . . .
C3 C 0.3263(12) 0.7973(5) 0.9619(5) 0.0299(11) Uani 1 1 d . . . . .
C1 C 0.4987(12) 0.8314(5) 0.7563(5) 0.0294(11) 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
_geom_angle_publ_flag
Cu1 I1 Cu1 64.54(2) . 2_666 ?
Cu1 I1 Cu1 97.77(2) . 1_455 ?
Cu1 I1 Cu1 87.03(2) 2_666 1_455 ?
I1 Cu1 I1 92.97(2) 2_666 1_655 ?
I1 Cu1 I1 115.46(2) . 2_666 ?
I1 Cu1 I1 97.77(2) . 1_655 ?
I1 Cu1 Cu1 59.03(2) . 2_666 ?
I1 Cu1 Cu1 100.01(3) 1_655 2_666 ?
I1 Cu1 Cu1 56.43(2) 2_666 2_666 ?
N1 Cu1 I1 118.21(11) . 1_655 ?
N1 Cu1 I1 115.52(11) . 2_666 ?
N1 Cu1 I1 114.02(11) . . ?
N1 Cu1 Cu1 141.71(11) . 2_666 ?
C2 N1 Cu1 123.2(3) . . ?
C2 N1 C1 113.4(4) . . ?
C1 N1 Cu1 123.2(3) . . ?
H6A N6 H6B 120.0 . . ?
C2 N6 H6A 120.0 . . ?
C2 N6 H6B 120.0 . . ?
C2 N3 C3 114.6(4) . . ?
C1 N2 C3 114.9(4) . . ?
H4A N4 H4B 105.1 . . ?
C1 N4 H4A 108.6 . . ?
C1 N4 H4B 114.6 . . ?
H5A N5 H5B 108.9 . . ?
C3 N5 H5A 108.0 . . ?
C3 N5 H5B 111.4 . . ?
N6 C2 N1 117.4(4) . . ?
N3 C2 N1 125.3(4) . . ?
N3 C2 N6 117.3(4) . . ?
N2 C3 N3 126.0(4) . . ?
N2 C3 N5 117.3(4) . . ?
N5 C3 N3 116.7(4) . . ?
N2 C1 N1 125.7(4) . . ?
N2 C1 N4 118.0(4) . . ?
N4 C1 N1 116.3(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.6412(7) . ?
I1 Cu1 2.7716(8) 1_455 ?
I1 Cu1 2.7180(7) 2_666 ?
Cu1 Cu1 2.8619(12) 2_666 ?
Cu1 N1 2.018(4) . ?
N1 C2 1.361(6) . ?
N1 C1 1.370(6) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C2 1.337(5) . ?
N3 C2 1.333(6) . ?
N3 C3 1.350(5) . ?
N2 C3 1.329(6) . ?
N2 C1 1.322(6) . ?
N4 H4A 0.8862 . ?
N4 H4B 0.8900 . ?
N4 C1 1.354(6) . ?
N5 H5A 0.8681 . ?
N5 H5B 0.8703 . ?
N5 C3 1.340(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6A N3 0.86 2.21 3.062(6) 172.3 2_567 yes
N5 H5A N2 0.87 2.31 3.055(5) 143.4 2_677 yes
