Bis(tetraphenylarsonium) tricyanidonitrido(quinoline-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)rhenate(V) dihydrate
Mtshali, Thato N.; Purcell, Walter; Visser, Hendrik G.; Basson, Stephen S.; Acta Crystallographica Section E 63 (2007) m1037–m1038; doi:10.1107/S1600536807011026

data_2212971
_publ_section_title
;
 Bis(tetraphenylarsonium)
 tricyanidonitrido(quinoline-2-carboxylato-\k^2^<i>N</i>,<i>O</i>)rhenate(V)
 dihydrate
;
_journal_coeditor_code           NG2227
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1037
_journal_page_last               m1038
_journal_paper_doi               10.1107/S1600536807011026
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'(C24 H20 As)2 [Re (C10 H6 N O2) (C N)3 N], 2H2 O'
_chemical_formula_moiety         '2(C24 H20 As +), C13 H6 N5 O2 Re -, 2H2 O'
_chemical_formula_sum            'C61 H50 As2 N5 O4 Re'
_chemical_formula_weight         1253.1
_chemical_name_systematic
;
Bis(tetraphenylarsonium)
tricyanidonitrido(quinoline-2-carboxylato-\k^2^N,O)rhenate(V) dihydrate
;
_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                72.831(5)
_cell_angle_beta                 88.917(5)
_cell_angle_gamma                65.473(5)
_cell_formula_units_Z            2
_cell_length_a                   13.367(4)
_cell_length_b                   13.370(4)
_cell_length_c                   17.083(5)
_cell_measurement_reflns_used    23415
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.26
_cell_volume                     2634.8(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_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, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker SMART 1K CCD
;
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23415
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.606
_exptl_absorpt_correction_T_max  0.8127
_exptl_absorpt_correction_T_min  0.4541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2004)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.402
_refine_diff_density_min         -1.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         12658
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                9473
_reflns_number_total             12658
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2227.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2212971
_cod_database_fobs_code          2212971