Bis(tetraphenylphosphonium) tetracyanidonitridochromate(V) dihydrate
Schau-Magnussen, Magnus; Bendix, Jesper; Acta Crystallographica Section E 67 (2011) m227–m228; doi:10.1107/S1600536811002108

data_2229043
_publ_section_title
;
 Bis(tetraphenylphosphonium) tetracyanidonitridochromate(V) dihydrate
;
_journal_coeditor_code           FJ2383
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m227
_journal_page_last               m228
_journal_paper_doi               10.1107/S1600536811002108
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C24 H20 P)2 [Cr (C N)4 (N)], 2H2 O'
_chemical_formula_moiety         '2(C24 H20 P +), C4 Cr N5 2-, 2(H2 O)'
_chemical_formula_sum            'C52 H44 Cr N5 O2 P2'
_chemical_formula_weight         884.86
_chemical_name_systematic
;
Bis(tetraphenylphosphonium) tetracyanidonitridochromate(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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.34(3)
_cell_angle_beta                 110.01(2)
_cell_angle_gamma                90.52(4)
_cell_formula_units_Z            2
_cell_length_a                   11.996(5)
_cell_length_b                   12.387(5)
_cell_length_c                   16.721(4)
_cell_measurement_reflns_used    83863
_cell_measurement_temperature    122.0(10)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      1.31
_cell_volume                     2305.4(15)
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      122.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            72047
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Gaussian; Coppens, 1970)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8118
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.4326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                6480
_reflns_number_total             8118
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2383.cif
_cod_data_source_block           I
_cod_original_cell_volume        2305.3(15)
_cod_database_code               2229043