A potassium cryptate-2,2,2 salt of tricarbonyl(η^4^-cyclopentadiene)manganese
Shao, Li; Geib, Steven J.; Cooper, N. John; Acta Crystallographica Section E 59 (2003) m69–m71; doi:10.1107/S1600536802023024

data_2202042
_publ_section_title
;
 A potassium cryptate-2,2,2 salt of
 tricarbonyl(\h^4^-cyclopentadiene)manganese
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m69
_journal_page_last               m71
_journal_paper_doi               10.1107/S1600536802023024
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[K (C18 H36 N2 O6)] [Mn (C5 H6) (C1 O1)3]'
_chemical_formula_moiety         'C18 H36 K N2 O6, C8 H6 Mn O3'
_chemical_formula_sum            'C26 H42 K Mn N2 O9'
_chemical_formula_weight         620.66
_chemical_name_systematic
;
Cyclopentadienylmangenesetricarbonyl
;
_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                110.3070(10)
_cell_angle_beta                 109.5230(10)
_cell_angle_gamma                91.2790(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5443(5)
_cell_length_b                   11.7528(5)
_cell_length_c                   12.5534(6)
_cell_measurement_reflns_used    6417
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     1486.98(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker AXS SMART APEX'
_diffrn_measurement_method       \w
_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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0246
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19143
_diffrn_reflns_theta_full        32.47
_diffrn_reflns_theta_max         32.47
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  variable
_diffrn_standards_number         1444
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         9907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0552P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                9068
_reflns_number_total             9907
_reflns_threshold_expression     I>\s(I)
_cod_data_source_file            na6170.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1486.98(11)
_cod_database_code               2202042
_cod_database_fobs_code          2202042