A novel mesoionic carbene based highly fluorescent Pd(ii) complex as an endoplasmic reticulum tracker in live cells.
Verma, Sanjay K.; Kumari, Pratibha; Ansari, Shagufi Naz; Ansari, Mohd Ovais; Deori, Dondinath; Mobin, Shaikh M.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15646–15650; doi:10.1039/c8dt02778a

data_7047388
_publ_section_title
;
 A novel mesoionic carbene based highly fluorescent Pd(ii) complex as an
 endoplasmic reticulum tracker in live cells.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15646
_journal_page_last               15650
_journal_paper_doi               10.1039/c8dt02778a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C16 H18 I2 N4 Pd'
_chemical_formula_sum            'C16 H18 I2 N4 Pd'
_chemical_formula_weight         626.54
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-08-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-09-07 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.338(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7786(5)
_cell_length_b                   8.1520(3)
_cell_length_c                   23.4486(10)
_cell_measurement_reflns_used    5671
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7110
_cell_measurement_theta_min      3.7190
_cell_volume                     2033.06(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details
;
  1 omega   42.00   86.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1097   37.0000 -180.0000 44

  2 omega   -7.00   18.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1097   37.0000 -180.0000 25

  3 omega   43.00   86.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1097  178.0000   60.0000 43

  4 omega    0.00   59.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1097  -99.0000 -150.0000 59

  5 omega   65.00   92.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1097  178.0000 -180.0000 27

  6 omega  -44.00    1.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1097  -37.0000   60.0000 45

  7 omega    7.00   39.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       17.1097  -37.0000   60.0000 32

  8 omega  -62.00  -34.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.9847  142.0000 -176.0000 28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0283517000
_diffrn_orient_matrix_UB_12      0.0273814000
_diffrn_orient_matrix_UB_13      0.0278682000
_diffrn_orient_matrix_UB_21      0.0413952000
_diffrn_orient_matrix_UB_22      0.0510420000
_diffrn_orient_matrix_UB_23      -0.0127927000
_diffrn_orient_matrix_UB_31      -0.0442624000
_diffrn_orient_matrix_UB_32      0.0652326000
_diffrn_orient_matrix_UB_33      -0.0016348000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11043
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.841
_diffrn_reflns_theta_min         3.000
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_description       cube
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.805
_refine_diff_density_min         -1.335
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+4.2700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4080
_reflns_number_total             4670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02778a3.cif
_cod_data_source_block           smm803
_cod_depositor_comments          'Adding full bibliography for 7047388.cif.'
_cod_database_code               7047388
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C16H18I2N4Pd
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 C4(H4), C6(H6), C7(H7), C3(H3), C13(H13), C12(H12), C14(H14), C16(H16),
 C15(H15)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C1(H1A,H1B,H1C)
;
_olex2_date_sample_data_collection 2017-08-01
_olex2_submission_special_instructions 'No special instructions were received'