[Bis(pyridin-2-ylmethyl)amine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']tricarbonylrhenium(I) bromide hemihydrate
Schutte, Marietjie; Muller, Theunis J.; Visser, Hendrik G.; Roodt, Andreas; Acta Crystallographica Section E 68 (2012) m741–m742; doi:10.1107/S1600536812019654

data_2235216
_publ_section_title
;
 [Bis(pyridin-2-ylmethyl)amine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']tricarbonylrhenium(I)
 bromide hemihydrate
;
_journal_coeditor_code           RU2033
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m741
_journal_page_last               m742
_journal_paper_doi               10.1107/S1600536812019654
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Re (C12 H12 N3) (C O)3] Br, 0.5H2 O'
_chemical_formula_moiety         'C15 H13 N3 O3 Re +, Br -, 0.5(H2 O)'
_chemical_formula_sum            'C15 H14 Br N3 O3.5 Re'
_chemical_formula_weight         558.4
_chemical_name_systematic
;
[Bis(pyridin-2-ylmethyl)amine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']tricarbonylrhenium(I) bromide monohydrate
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 118.172(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.542(5)
_cell_length_b                   11.684(5)
_cell_length_c                   15.126(5)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.78
_cell_volume                     3356(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND(Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28139
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    9.643
_exptl_absorpt_correction_T_max  0.432
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.21
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.087
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.604
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4032
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0143
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0112P)^2^+4.2440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0312
_reflns_number_gt                3688
_reflns_number_total             4032
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ru2033.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C15 H14 Br1 N3 O3.5 Re1'
_cod_database_code               2235216
_cod_database_fobs_code          2235216