Purine-based Ir(iii) complexes for sensing viscosity of endo-plasmic reticulum with fluorescence lifetime imaging microscopy.
Liu, Xin; Li, Kun; Shi, Lei; Zhang, Hong; Liu, Yan-Hong; Wang, Hao-Yuan; Wang, Nan; Yu, Xiao-Qi; Chemical communications (Cambridge, England) 57 (2021) 2265–2268; doi:10.1039/d0cc07867k

data_7127860
_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_sum            'C44 H35 Cl10 F6 Ir N11 P'
_chemical_formula_weight         1409.50
_chemical_name_common            Shi_Ir2
_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
_audit_update_record
;
2020-07-04 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.041(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.614(2)
_cell_length_b                   27.595(4)
_cell_length_c                   15.860(5)
_cell_measurement_reflns_used    9777
_cell_measurement_temperature    190.(2)
_cell_measurement_theta_max      68.2716
_cell_measurement_theta_min      3.4281
_cell_volume                     5080(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      190.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46876
_diffrn_reflns_theta_full        68.47
_diffrn_reflns_theta_max         68.47
_diffrn_reflns_theta_min         3.20
_diffrn_source_type              'Incoatec Ius 3.0'
_exptl_absorpt_coefficient_mu    10.830
_exptl_absorpt_correction_T_max  0.32
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.925
_refine_diff_density_min         -1.501
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         9264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+13.5325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                8054
_reflns_number_total             9264
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07867k2.cif
_cod_data_source_block           Shi_Ir2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127860--7127861.cif.
;
_cod_original_cell_volume        5080.(2)
_cod_database_code               7127860
_shelx_res_checksum              68870