Highly Sensitive Luminescent Metal-Complex Receptors for Anions through Charge-Assisted Amide Hydrogen Bonding
Shih-Sheng Sun; Alistair J. Lees; Peter Y. Zavalij; Inorganic Chemistry 42 (2003) 3445–3453; doi:10.1021/ic0206589

data_4313674
_publ_section_title
;
 Highly Sensitive Luminescent Metal-Complex Receptors for Anions through
 Charge-Assisted Amide Hydrogen Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3445
_journal_page_last               3453
_journal_paper_doi               10.1021/ic0206589
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
;
Re  1+ (C O)3 (C18 H24 N2) (C12 H10 N2 O), (P F6), (C H2 Cl2)1.5
;
_chemical_formula_sum            'C34.5 H37 Cl3 F6 N4 O4 P Re'
_chemical_formula_weight         1009.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.819(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.497(2)
_cell_length_b                   11.340(2)
_cell_length_c                   29.672(6)
_cell_measurement_reflns_used    4238
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      43.326
_cell_measurement_theta_min      4.525
_cell_volume                     4199.9(13)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia,1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_sigmaI/netI    0.1274
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20097
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        -10.02
_exptl_absorpt_coefficient_mu    3.189
_exptl_absorpt_correction_T_max  0.6399
_exptl_absorpt_correction_T_min  0.4301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SAINT
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.968
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6672
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.05P)^2^], P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                3458
_reflns_number_total             6672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0206589_1.cif
_cod_data_source_block           structure-8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4199.8(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4313674