A benzoic acid terpyridine-based cyclometalated iridium(iii) complex as a two-photon fluorescence probe for imaging nuclear histidine.
Zhang, Qiong; Lu, Xin; Wang, Hui; Tian, Xiaohe; Wang, Aidong; Zhou, Hongping; Wu, Jieying; Tian, Yupeng; Chemical communications (Cambridge, England) 54 (2018) 3771–3774; doi:10.1039/c8cc00908b

data_7121403
_publ_section_title
;
 A benzoic acid terpyridine-based cyclometalated iridium(iii) complex as a
 two-photon fluorescence probe for imaging nuclear histidine.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3771
_journal_page_last               3774
_journal_paper_doi               10.1039/c8cc00908b
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C37 H27 Ir N5, F1.5 P0.25'
_chemical_formula_sum            'C35 H27 F1.5 Ir N7 P0.25'
_chemical_formula_weight         774.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-11-14
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-11-14 deposited with the CCDC.
2018-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.946(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.259(4)
_cell_length_b                   24.563(6)
_cell_length_c                   17.810(4)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.31
_cell_volume                     7717(3)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29771
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.183
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.508
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1730 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.4956.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             3042
_refine_diff_density_max         3.707
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7756
_refine_ls_number_restraints     666
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0587
_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^)+(0.1119P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1794
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5584
_reflns_number_total             7756
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc00908b2.cif
_cod_data_source_block           20171109a1_0m_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121403.cif.
;
_cod_original_formula_sum        'C35 H27 F1.50 Ir N7 P0.25'
_cod_database_code               7121403
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C00B \\sim C00E \\sim C00F \\sim C00H \\sim C00I \\sim C00J \\sim C00L \\sim
C00M \\sim C00N \\sim C00O \\sim C00P \\sim C00R \\sim C00S \\sim C00U \\sim
C00V \\sim C00W \\sim C00X \\sim C00Z \\sim C010 \\sim C011 \\sim C012 \\sim
C013 \\sim C014 \\sim C016 \\sim C017 \\sim C018 \\sim C019 \\sim C01D \\sim
C13 \\sim C01E \\sim C8 \\sim C01A \\sim C01C: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02
C01D \\sim C13 \\sim C01E \\sim C8 \\sim N015 \\sim C019: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00I(H00I), C00J(H00J), C00M(H00M), C00O(H00O),
 C00P(H00P), C00R(H00R), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C016(H016), C017(H017), C018(H018), C01D(H01D), C13(H13), C01E(H01E), C8(H8),
 C01A(H01A), C01C(H01C)
3.b Fitted hexagon refined as free rotating group:
 C019(C01D,C13,C01E,C8,N015)
;
_shelx_res_checksum              37443
_shelx_fab_checksum              46151
_olex2_submission_special_instructions 'No special instructions were received'