Tetraethylammonium tricarbonylchlorido(quinoxaline-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)rhenate(I)
Suthiram, Janine; Zeevaart, Jan Rijn; Visser, Hendrik G.; Roodt, Andreas; Acta Crystallographica Section E 66 (2010) m1042–m1043; doi:10.1107/S160053681002893X

data_2227047
_publ_section_title
;
 Tetraethylammonium
 tricarbonylchlorido(quinoxaline-2-carboxylato-\k^2^<i>N</i>^1^,<i>O</i>)rhenate(I)
;
_journal_coeditor_code           PV2307
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1042
_journal_page_last               m1043
_journal_paper_doi               10.1107/S160053681002893X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C8 H20 N) [Re (C9 H5 N2 O2) Cl (C O)3]'
_chemical_formula_moiety         'C8 H20 N +, C12 H5 Cl N2 O5 Re -'
_chemical_formula_sum            'C20 H25 Cl N3 O5 Re'
_chemical_formula_weight         609.0808
_chemical_name_systematic
;
Tetraethylammonium tricarbonylchlorido(quinoxaline-2-
carboxylato-\k^2^<i>N</i>^1^,<i>O</i>)rhenate(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.433(5)
_cell_angle_beta                 103.141(5)
_cell_angle_gamma                90.686(5)
_cell_formula_units_Z            2
_cell_length_a                   8.402(5)
_cell_length_b                   10.077(5)
_cell_length_c                   13.495(5)
_cell_measurement_reflns_used    9175
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.73
_cell_volume                     1102.3(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K Kappa CCD
;
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22501
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    5.669
_exptl_absorpt_correction_T_max  0.324
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.198
_refine_diff_density_max         1.744
_refine_diff_density_min         -1.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5458
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+1.8438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                4988
_reflns_number_total             5458
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2307.cif
_cod_data_source_block           I
_cod_database_code               2227047
_cod_database_fobs_code          2227047