#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/78/7127861.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_7127861
loop_
_publ_author_name
'Liu, Xin'
'Li, Kun'
'Shi, Lei'
'Zhang, Hong'
'Liu, Yan-Hong'
'Wang, Hao-Yuan'
'Wang, Nan'
'Yu, Xiao-Qi'
_publ_section_title
;
 Purine-based Ir(iii) complexes for sensing viscosity of endo-plasmic
 reticulum with fluorescence lifetime imaging microscopy.
;
_journal_issue                   18
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2265
_journal_page_last               2268
_journal_paper_doi               10.1039/d0cc07867k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C12 H9 Cl N4'
_chemical_formula_sum            'C12 H9 Cl N4'
_chemical_formula_weight         244.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-09-10
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2020-07-04 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.083(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9944(5)
_cell_length_b                   11.3189(5)
_cell_length_c                   14.3507(7)
_cell_measurement_reflns_used    2485
_cell_measurement_temperature    297.5(2)
_cell_measurement_theta_max      71.3440
_cell_measurement_theta_min      4.9910
_cell_volume                     1124.84(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (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      air
_diffrn_ambient_temperature      297.5(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -17.00   1.00    1.00    --  -36.29 -38.00  60.00   88
  2  ω     23.00  90.00   1.00    1.00    --   36.29-125.00 120.00   67
  3  ω    -33.00 106.00   1.00    1.00    --   36.29   0.00-180.00  139
  4  ω     23.00  90.00   1.00    1.00    --   36.29-125.00 -90.00   67
  5  ω    -33.00 106.00   1.00    1.00    --   36.29   0.00-180.00  139
  6  ω     39.00 133.00   1.00    2.24    --  106.21 -77.00 -90.00   94
  7  ω    100.00 176.00   1.00    2.24    --  106.21 111.00   0.00   76
  8  ω     39.00 124.00   1.00    2.24    --  106.21 -61.00 -60.00   85
  9  ω    100.00 176.00   1.00    2.24    --  106.21 111.00-120.00   76
 10  ω     57.00 150.00   1.00    2.24    --  106.21 178.00-180.00   93
 11  ω     88.00 173.00   1.00    2.24    --  106.21  61.00 -60.00   85
 12  ω   -104.00 -20.00   1.00    1.00    --  -36.29 -57.00 -30.00   84
 13  ω   -104.00 -20.00   1.00    1.00    --  -36.29 -57.00-120.00   84
 14  ω     10.00 104.00   1.00    1.00    --   36.29  77.00-180.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0115711000
_diffrn_orient_matrix_UB_12      -0.1013747000
_diffrn_orient_matrix_UB_13      0.0721746000
_diffrn_orient_matrix_UB_21      0.1302956000
_diffrn_orient_matrix_UB_22      0.0765699000
_diffrn_orient_matrix_UB_23      0.0716125000
_diffrn_orient_matrix_UB_31      -0.1800617000
_diffrn_orient_matrix_UB_32      0.0487698000
_diffrn_orient_matrix_UB_33      0.0375998000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5976
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.775
_diffrn_reflns_theta_min         4.996
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0716
_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)+(0.1377P)²+0.0123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.1996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1752
_reflns_number_total             2102
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07867k2.cif
_cod_data_source_block           yxq-lx-3
_cod_depositor_comments
'Adding full bibliography for 7127860--7127861.cif.'
_cod_database_code               7127861
_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 97.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C009(H009), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G)
2.b Idealised Me refined as rotating group:
 C00H(H00A,H00B,H00H)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2019-09-10
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.751
_oxdiff_exptl_absorpt_empirical_full_min 0.539
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cl01 Cl 0.67066(13) 0.10967(5) 0.49013(5) 0.0705(4) Uani 1 1 d . . . . .
N002 N 0.7281(3) 0.33272(18) 0.52537(13) 0.0437(5) Uani 1 1 d . . . . .
N003 N 0.6609(3) 0.43626(19) 0.25697(14) 0.0474(5) Uani 1 1 d . . . . .
N004 N 0.6689(3) 0.27220(16) 0.36385(14) 0.0437(5) Uani 1 1 d . . . . .
N005 N 0.7134(3) 0.58553(17) 0.36097(17) 0.0513(6) Uani 1 1 d . . . . .
C006 C 0.7824(3) 0.5314(2) 0.58362(16) 0.0433(6) Uani 1 1 d . . . . .
C007 C 0.7404(3) 0.4484(2) 0.50406(16) 0.0392(5) Uani 1 1 d . . . . .
C008 C 0.7133(3) 0.47951(19) 0.40892(16) 0.0398(5) Uani 1 1 d . . . . .
C009 C 0.6840(4) 0.5547(2) 0.27234(19) 0.0546(7) Uani 1 1 d . . . . .
H009 H 0.6793 0.6093 0.2236 0.066 Uiso 1 1 calc R . . . .
C00A C 0.6796(3) 0.38667(19) 0.34423(16) 0.0389(5) Uani 1 1 d . . . . .
C00B C 0.6931(3) 0.2572(2) 0.45588(16) 0.0439(5) Uani 1 1 d . . . . .
C00C C 0.8229(4) 0.4870(2) 0.67531(18) 0.0527(6) Uani 1 1 d . . . . .
H00C H 0.8242 0.4058 0.6855 0.063 Uiso 1 1 calc R . . . .
C00D C 0.8201(4) 0.7278(2) 0.6482(3) 0.0653(8) Uani 1 1 d . . . . .
H00D H 0.8187 0.8092 0.6393 0.078 Uiso 1 1 calc R . . . .
C00E C 0.8608(4) 0.5632(3) 0.7507(2) 0.0635(8) Uani 1 1 d . . . . .
H00E H 0.8881 0.5327 0.8113 0.076 Uiso 1 1 calc R . . . .
C00F C 0.8589(4) 0.6828(3) 0.7377(2) 0.0665(8) Uani 1 1 d . . . . .
H00F H 0.8838 0.7333 0.7891 0.080 Uiso 1 1 calc R . . . .
C00G C 0.7827(4) 0.6531(2) 0.5706(2) 0.0541(6) Uani 1 1 d . . . . .
H00G H 0.7580 0.6846 0.5103 0.065 Uiso 1 1 calc R . . . .
C00H C 0.6255(5) 0.3741(3) 0.16768(19) 0.0617(8) Uani 1 1 d . . . . .
H00A H 0.6055 0.4304 0.1172 0.093 Uiso 1 1 calc GR . . . .
H00B H 0.5127 0.3255 0.1663 0.093 Uiso 1 1 calc GR . . . .
H00H H 0.7348 0.3254 0.1605 0.093 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'
Cl Cl 0.3639 0.7018 '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
_geom_angle_publ_flag
C00B N002 C007 118.1(2) . . ?
C009 N003 C00H 128.3(2) . . ?
C00A N003 C009 105.2(2) . . ?
C00A N003 C00H 126.5(2) . . ?
C00B N004 C00A 109.5(2) . . ?
C009 N005 C008 104.0(2) . . ?
C00C C006 C007 119.4(2) . . ?
C00G C006 C007 122.1(2) . . ?
C00G C006 C00C 118.6(2) . . ?
N002 C007 C006 117.0(2) . . ?
N002 C007 C008 117.5(2) . . ?
C008 C007 C006 125.5(2) . . ?
N005 C008 C007 134.1(2) . . ?
N005 C008 C00A 109.5(2) . . ?
C007 C008 C00A 116.5(2) . . ?
N003 C009 H009 122.6 . . ?
N005 C009 N003 114.7(2) . . ?
N005 C009 H009 122.6 . . ?
N003 C00A C008 106.61(19) . . ?
N004 C00A N003 126.5(2) . . ?
N004 C00A C008 126.9(2) . . ?
N002 C00B Cl01 114.98(17) . . ?
N002 C00B N004 131.5(2) . . ?
N004 C00B Cl01 113.55(17) . . ?
C006 C00C H00C 119.9 . . ?
C00E C00C C006 120.2(3) . . ?
C00E C00C H00C 119.9 . . ?
C00F C00D H00D 119.6 . . ?
C00F C00D C00G 120.8(3) . . ?
C00G C00D H00D 119.6 . . ?
C00C C00E H00E 119.5 . . ?
C00F C00E C00C 121.0(3) . . ?
C00F C00E H00E 119.5 . . ?
C00D C00F H00F 120.3 . . ?
C00E C00F C00D 119.5(3) . . ?
C00E C00F H00F 120.3 . . ?
C006 C00G C00D 119.9(3) . . ?
C006 C00G H00G 120.1 . . ?
C00D C00G H00G 120.1 . . ?
N003 C00H H00A 109.5 . . ?
N003 C00H H00B 109.5 . . ?
N003 C00H H00H 109.5 . . ?
H00A C00H H00B 109.5 . . ?
H00A C00H H00H 109.5 . . ?
H00B C00H H00H 109.5 . . ?
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
Cl01 C00B 1.754(2) . ?
N002 C007 1.350(3) . ?
N002 C00B 1.310(3) . ?
N003 C009 1.365(3) . ?
N003 C00A 1.362(3) . ?
N003 C00H 1.452(3) . ?
N004 C00A 1.330(3) . ?
N004 C00B 1.319(3) . ?
N005 C008 1.383(3) . ?
N005 C009 1.307(4) . ?
C006 C007 1.476(3) . ?
C006 C00C 1.400(4) . ?
C006 C00G 1.390(4) . ?
C007 C008 1.397(3) . ?
C008 C00A 1.400(3) . ?
C009 H009 0.9300 . ?
C00C H00C 0.9300 . ?
C00C C00E 1.381(4) . ?
C00D H00D 0.9300 . ?
C00D C00F 1.373(5) . ?
C00D C00G 1.393(4) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.366(5) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00H H00A 0.9600 . ?
C00H H00B 0.9600 . ?
C00H H00H 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 101610034
