Metal complexes with two different hydrogen-bond donor ligands as anion hosts.
Nieto, Sonia; Pérez, Julio; Riera, Lucía; Riera, Víctor; Miguel, Daniel; Chemical communications (Cambridge, England) 34 (2009) 3279–3281; doi:10.1039/b823460d

data_7104488
_publ_section_title
;
 Metal complexes with two different hydrogen-bond donor ligands as
 anion hosts.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3279
_journal_page_last               3281
_journal_paper_doi               10.1039/b823460d
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C18 H23 Br N6 O4 Re'
_chemical_formula_weight         653.53
_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                104.396(4)
_cell_angle_beta                 90.268(3)
_cell_angle_gamma                107.713(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3635(3)
_cell_length_b                   8.9590(4)
_cell_length_c                   16.4246(7)
_cell_measurement_reflns_used    7713
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.6103
_cell_measurement_theta_min      5.3530
_cell_volume                     1131.21(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10083
_diffrn_reflns_theta_full        73.89
_diffrn_reflns_theta_max         73.89
_diffrn_reflns_theta_min         5.36
_exptl_absorpt_coefficient_mu    12.887
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.721
_refine_diff_density_min         -2.345
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0791P)^2^+7.5458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                3822
_reflns_number_total             4179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b823460d.txt
_cod_data_source_block           Compound_2Br_(lr297)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104488