Crystal structure of tetraethylammonium fac-tricarbonyl(hexafluoroacetylacetonato-κ 2O,O′)-(nitrato-κO)rhenium(I), C16H21O8N2F6Re
Manicum, Amanda-Lee; Schutte-Smith, Marietjie; Visser, Hendrik G.; Pretorius, Carla; Roodt, Andreas; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 263–266; doi:10.1515/ncrs-2015-0115

data_8106845
_publ_section_title
;
 Crystal structure of tetraethylammonium
 fac-tricarbonyl(hexafluoroacetylacetonato-\k
 2O,O&#x2032;)-(nitrato-\kO)rhenium(I), C16H21O8N2F6Re
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              263
_journal_page_last               266
_journal_paper_doi               10.1515/ncrs-2015-0115
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C8 H F6 N O8 Re, C8 H20 N'
_chemical_formula_sum            'C16 H21 F6 N2 O8 Re'
_chemical_formula_weight         669.56
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                87.739(5)
_cell_angle_beta                 78.339(5)
_cell_angle_gamma                75.047(5)
_cell_formula_units_Z            2
_cell_length_a                   9.161(5)
_cell_length_b                   10.283(5)
_cell_length_c                   12.974(5)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.57
_cell_volume                     1156.3(10)
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_limit_h_max       12
_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            21687
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.9
_exptl_absorpt_coefficient_mu    5.346
_exptl_absorpt_correction_T_max  0.226
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2004)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5560
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                4818
_reflns_number_total             5560
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            suppl_ncrs-2015-0115_suppl.cif
_cod_data_source_block           14cav4_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106845