Fluorescent Rhenium-Naphthalimide Conjugates as Cellular Imaging Agents.
Langdon-Jones, Emily E; Symonds, Nadine O.; Yates, Sara E.; Hayes, Anthony J.; Lloyd, David; Williams, Rebecca; Coles, Simon J.; Horton, Peter N.; Pope, Simon J. A.; Inorganic chemistry 53 (2014) 3788–; doi:10.1021/ic500142z

data_4338038
_publ_section_title
;
 Fluorescent Rhenium-Naphthalimide Conjugates as Cellular Imaging Agents.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3788
_journal_paper_doi               10.1021/ic500142z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C30 H29 N5 O4'
_chemical_formula_sum            'C30 H29 N5 O4'
_chemical_formula_weight         523.58
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 92.598(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8867(2)
_cell_length_b                   33.784(2)
_cell_length_c                   14.9055(10)
_cell_measurement_reflns_used    27298
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     2458.3(2)
_computing_cell_refinement
;
CrystalClear-SM Expert 3.1 b26 (Rigaku, 2013)
;
_computing_data_collection
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CrystalClear-SM Expert 3.1 b26 (Rigaku, 2013)
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_computing_data_reduction
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CrystalClear-SM Expert 3.1 b26 (Rigaku, 2013)
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
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_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle \k goniometer'
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_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       43
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27085
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.990
_diffrn_source                   'Rotating Anode'
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_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 3.1 b26 (Rigaku, 2013)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.020
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_refine_diff_density_min         -0.216
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.4971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4531
_reflns_number_total             5588
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500142z_si_001.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338038.cif.
;
_cod_database_code               4338038
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.998
_shelxl_version_number           2013-3
_shelx_res_checksum              10209
_shelx_hkl_checksum              8090