Bis[(1,4,7,10,13,16-hexaoxacyclooctadecane)potassium] carbonyltricyanorhodate(I) acetonitrile solvate
Whaley, Curtis M.; Rauchfuss, Thomas B.; Wilson, Scott R.; Acta Crystallographica Section E 61 (2005) m1918–m1919; doi:10.1107/S1600536805027297

data_2206866
_publ_section_title
;
 Bis[(1,4,7,10,13,16-hexaoxacyclooctadecane)potassium]
 carbonyltricyanorhodate(I) acetonitrile solvate
;
_journal_coeditor_code           BT6720
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1918
_journal_page_last               m1919
_journal_paper_doi               10.1107/S1600536805027297
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[K (C12 H24)]2 [Rh (C N)3 (C O)], C2 H3 N'
_chemical_formula_moiety         'C28 H48 K2 N3 O13 Rh, C2 H3 N'
_chemical_formula_sum            'C30 H51 K2 N4 O13 Rh'
_chemical_formula_weight         856.86
_chemical_name_systematic
;
Bis[(1,4,7,10,13,16-hexaoxacyclooctadecane)potassium]
carbonyltricyanorhodate(I) acetonitrile solvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.178(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.439(6)
_cell_length_b                   8.553(2)
_cell_length_c                   20.576(5)
_cell_measurement_reflns_used    949
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.2
_cell_volume                     3948.9(17)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'CIFTAB in SHELXTL'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39007
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_time  306
_diffrn_standards_number         374
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.9353
_exptl_absorpt_correction_T_min  0.7746
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '[XPREP in SHELXTL (Bruker, 2001)]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         9709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0376P)^2^+0.6500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                7084
_reflns_number_total             9709
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6720.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2206866
_cod_database_fobs_code          2206866