Rhenium and Technetium Complexes with Pentadentate Thiocarbamoylbenzamidines: Steps toward Bioconjugation.
Nguyen, Hung Huy; Pham, Chien Thang; Abram, Ulrich; Inorganic chemistry 54 (2015) 5949–5959; doi:10.1021/acs.inorgchem.5b00769

data_4343087
_publ_section_title
;
 Rhenium and Technetium Complexes with Pentadentate
 Thiocarbamoylbenzamidines: Steps toward Bioconjugation.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5949
_journal_page_last               5959
_journal_paper_doi               10.1021/acs.inorgchem.5b00769
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C30.25 H32 N4 O8.25 Re S'
_chemical_formula_sum            'C30.25 H32 N4 O8.25 Re S'
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_chemical_name_common            '[ReOPentaCOOEt]'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 92.32(1)
_cell_angle_gamma                113.36(1)
_cell_formula_units_Z            2
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_cell_length_b                   10.980(1)
_cell_length_c                   16.796(2)
_cell_measurement_reflns_used    27688
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.46
_cell_measurement_theta_min      2.07
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_computing_cell_refinement       'STOE X-AREA'
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_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  .6384
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_exptl_crystal_description       block
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_exptl_crystal_size_max          .1
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0950
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_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^)+(0.1149P)^2^+0.5023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6427
_reflns_number_total             8768
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00769_si_001.cif
_cod_data_source_block           ReOpentaCOOEt
_cod_depositor_comments
'Adding full bibliography for 4343085--4343087.cif.'
_cod_original_cell_volume        1643.0(3)
_cod_database_code               4343087