Simple Polyphenyl Zirconium and Hafnium Metallocene Room-Temperature Lumophores for Cell Imaging
Pritchard, Victoria E.; Thorp-Greenwood, Flora L.; Balasingham, Rebeca G.; Williams, Catrin F.; Kariuki, Benson M.; Platts, James A.; Hallett, Andrew J.; Coogan, Michael P.; Organometallics 32 (2013) 3566–; doi:10.1021/om400212y

data_4089455
_publ_section_title
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 Simple Polyphenyl Zirconium and Hafnium Metallocene Room-Temperature
 Lumophores for Cell Imaging
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_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3566
_journal_paper_doi               10.1021/om400212y
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         Ph4Cp2ZrCl2
_chemical_formula_sum            'C124 H99 Cl7 Zr2'
_chemical_formula_weight         2019.62
_chemical_name_common            Ph4Cp2ZrCl2
_chemical_name_systematic
;
 bis tetraphenylCp Zirconocene
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.45
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.398
_cell_length_b                   12.412
_cell_length_c                   38.241
_cell_measurement_reflns_used    15711
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.91
_cell_volume                     10195.988
_computing_cell_refinement
'DENZO (Otowinoski & MInor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        '(Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker-Nonius Roper CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1415
_diffrn_reflns_av_sigmaI/netI    0.1878
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            68243
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_correction_T_min  0.9412
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4168
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.903
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.00070(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1200
_refine_ls_number_reflns         17120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1839
_refine_ls_R_factor_gt           0.0930
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1203P)^2^+19.7258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2201
_refine_ls_wR_factor_ref         0.2635
_reflns_number_gt                9067
_reflns_number_total             17120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400212y_si_001.cif
_cod_data_source_block           Ph4Cp2ZrCl2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_cell_volume        10195.9
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4089455