Two Different Hydrogen Bond Donor Ligands Together: A Selectivity Improvement in Organometallic {Re(CO)3} Anion Hosts
Laura Ion; Sonia Nieto; Julio Pérez; Lucía Riera; Víctor Riera; Jesús Díaz; Ramón López; Kirsty M. Anderson; Jonathan W. Steed; Inorganic Chemistry 50 (2011) 8524–8531; doi:10.1021/ic201120s

data_4326128
_publ_contact_author
;    LUCIA RIERA
     Instituto de S\'intesis Qu\'imica y Cat\'alisis Homog\'enea (ISQCH) 
     Universidad de Zaragoza-CSIC
     C/ Pedro Cerbuna, 12
     50009 Zaragoza  
     SPAIN
;
_publ_contact_author_email       riera@unizar.es
_publ_contact_author_fax         +34-85-103446
_publ_contact_author_phone       +34-85-102985
_publ_section_title
;
 Two Different Hydrogen Bond Donor Ligands Together: A Selectivity
 Improvement in Organometallic {Re(CO)3} Anion Hosts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8524
_journal_page_last               8531
_journal_paper_doi               10.1021/ic201120s
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         '2(C16 H18 N6 O3 Re, Br), 2.5(CH2Cl2)'
_chemical_formula_sum            'C16 H18 Br N6 O3 Re'
_chemical_formula_weight         608.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.475(3)
_cell_angle_beta                 88.023(3)
_cell_angle_gamma                74.495(3)
_cell_formula_units_Z            4
_cell_length_a                   10.9770(18)
_cell_length_b                   14.000(2)
_cell_length_c                   16.027(3)
_cell_measurement_temperature    120(2)
_cell_volume                     2358.0(7)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    X-Seed
_computing_publication_material  X-Seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SMART 1k'
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21004
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    7.162
_exptl_absorpt_correction_T_max  0.7159
_exptl_absorpt_correction_T_min  0.3284
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_description       needle
_exptl_crystal_F_000             1370
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
Number of electrons is roughly equivalent to 2.5 dichloromethane molecules 
which have been included in the molecular formula and associated 
calculations above.
;
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         6782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                5445
_reflns_number_total             6782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201120s_si_002_1.cif
_cod_data_source_block           3-Br
_cod_original_cell_volume        2358.0(6)
_cod_original_formula_sum        'C34.50 H41 Br2 Cl5 N12 O6 Re2'
_cod_database_code               4326128