One Cu(I)-I coordination polymer fluorescent chemosensor with amino-rich sites for nitro aromatic compounds (NACs) detection in water
Zhang, Yu; Yang, Qing Feng; Li, Xiaoping; Miao, Chengxia; Hou, Qin; Ai, Shiyun; CrystEngComm  (2020) –; doi:10.1039/D0CE00835D

data_7240994
_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  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -3.00  88.00   1.00    1.00    --   18.81  57.00 150.00   91
  2  \w    -13.00  90.00   1.00    1.00    --   18.81  77.00-120.00  103
  3  \w    -13.00  90.00   1.00    1.00    --   18.81  77.00  30.00  103
  4  \w    -50.00  40.00   1.00    1.00    --   18.81 -57.00 -90.00   90
  5  \w    -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       '\w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0120P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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'
_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)
;
_shelx_res_checksum              41770
_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