Luminescent rhenium(i) polypyridine complexes with an isothiocyanate moiety‒versatile labelling reagents for biomolecules
Kam-Wing Lo, Kenneth; Chun-Ming Ng, Dominic; Hui, Wai-Ki; Cheung, Kung-Kai; Journal of the Chemical Society, Dalton Transactions  (2001) 2634–; doi:10.1039/b103371a

data_7010766
_publ_section_title
;
 Luminescent rhenium(i) polypyridine complexes with an isothiocyanate
 moiety--versatile labelling reagents for biomolecules
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2634
_journal_paper_doi               10.1039/b103371a
_journal_year                    2001
_chemical_formula_moiety         '(C19 H12 N4 O3 S Re)+ (CF3SO3)-'
_chemical_formula_sum            'C20 H12 F3 N4 O6 Re S2'
_chemical_formula_weight         711.66
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Sat Apr 29 12:55:49 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 91.508(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.572(1)
_cell_length_b                   15.864(1)
_cell_length_c                   13.054(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301.2
_cell_measurement_theta_max      38.8
_cell_measurement_theta_min      36.3
_cell_volume                     2395.6(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC DiffractometerControl'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      301.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      -0.00539
_diffrn_orient_matrix_UB_12      0.02683
_diffrn_orient_matrix_UB_13      0.06903
_diffrn_orient_matrix_UB_21      -0.00647
_diffrn_orient_matrix_UB_22      -0.05698
_diffrn_orient_matrix_UB_23      0.03211
_diffrn_orient_matrix_UB_31      0.08603
_diffrn_orient_matrix_UB_32      -0.00260
_diffrn_orient_matrix_UB_33      0.00876
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.81
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4624
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        -2.51
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.317
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.86
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.205
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3278
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0355
_refine_ls_shift/esd_max         0.0540
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0537
_reflns_number_observed          3278
_reflns_number_total             4397
_reflns_observed_criterion       3.00
_cod_data_source_file            b103371a.txt
_cod_data_source_block           afc962_complex_1_18042000
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 48 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H12 F3 N4 O6 S2 Re'
_cod_database_code               7010766