Tetraethylammonium tricarbonylchlorido(pyrazine-2-carboxylato-<i>N</i>^1^,<i>O</i>)rhenate(I)
Suthiram, Janine; Mhlaba, Kanyisa; Zeevaart, Jan Rijn; Visser, Hendrik G.; Roodt, Andreas; Acta Crystallographica Section E 65 (2009) m1395–; doi:10.1107/S1600536809042160

data_2223980
_publ_section_title
;
 Tetraethylammonium
 tricarbonylchlorido(pyrazine-2-carboxylato-<i>N</i>^1^,<i>O</i>)rhenate(I)
;
_journal_coeditor_code           PV2218
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1395
_journal_paper_doi               10.1107/S1600536809042160
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C8 H20 N) [Re (C5 H3 N2 O2) Cl (CO)3]'
_chemical_formula_moiety         'C8 H20 N +, C8 H3 Cl N2 O5 Re -'
_chemical_formula_sum            'C16 H23 Cl N3 O5 Re'
_chemical_formula_weight         559.02
_chemical_name_systematic
;
 Tetraethylammonium
tricarbonylchlorido(pyrazine-2-carboxylato-<i>N</i>^1^,<i>O</i>)rhenate(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.506(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.927(5)
_cell_length_b                   22.278(5)
_cell_length_c                   10.903(5)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.73
_cell_volume                     1925.4(16)
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K Kappa CCD
;
_diffrn_measurement_method       'phi and omega 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  0.0462
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32482
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    6.481
_exptl_absorpt_correction_T_max  0.5385
_exptl_absorpt_correction_T_min  0.2726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.109
_refine_diff_density_max         1.05
_refine_diff_density_min         -1.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                4121
_reflns_number_total             4781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pv2218.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223980
_cod_database_fobs_code          2223980