Tetraphenylphosphonium aquatetracyanonitridorhenate(V) pentahydrate
Mtshali, Thato N.; Purcell, Walter; Visser, Hendrik G.; Acta Crystallographica Section E 63 (2007) m80–m82; doi:10.1107/S1600536806051403

data_2211901
_publ_section_title
;
 Tetraphenylphosphonium aquatetracyanonitridorhenate(V) pentahydrate
;
_journal_coeditor_code           NG2165
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m80
_journal_page_last               m82
_journal_paper_doi               10.1107/S1600536806051403
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C24 H20 P)2 [Re (C N)4 N (H2 O)], 5H2 O'
_chemical_formula_moiety         '2(C24 H20 P +), C4 H2 N5 O Re 2-, 5(H2 O)'
_chemical_formula_sum            'C52 H52 N5 O6 P2 Re'
_chemical_formula_weight         1091.14
_chemical_name_systematic
;
Tetraphenylphosphonium aquatetracyanonitridorhenate(V) pentahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.576(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1335(9)
_cell_length_b                   19.7216(9)
_cell_length_c                   16.7754(9)
_cell_measurement_reflns_used    8131
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.48
_cell_volume                     4904.9(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_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_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K KappaCCD
;
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49525
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    2.587
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.623
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         12210
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+1.3302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                10389
_reflns_number_total             12210
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2165.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211901
_cod_database_fobs_code          2211901