Coordination Chemistry of Cyclopentadienyl Ester-Disubstituted Ligands. Synthesis and Solid State Structures of [Na([18]-crown-6)][C5H3(CO2Et)2-1,2] and [Mn{C5H3(CO2Ph)2-1,2}(CO)3]
Luigi Busetto; M. Cristina Cassani; Valerio Zanotti; Vincenzo G. Albano; Piera Sabatino; Organometallics 20 (2001) 282–288; doi:10.1021/om000662x

data_4063199
_publ_section_title
;
 Coordination Chemistry of Cyclopentadienyl Ester-Disubstituted
 Ligands. Synthesis and Solid State Structures of
 [Na([18]-crown-6)][C5H3(CO2Et)2-1,2] and [Mn{C5H3(CO2Ph)2-1,2}(CO)3]
;
_journal_name_full               Organometallics
_journal_page_first              282
_journal_page_last               288
_journal_paper_doi               10.1021/om000662x
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C23 H37 Na O10'
_chemical_formula_weight         496.52
_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'
_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                 91.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.619(2)
_cell_length_b                   14.620(3)
_cell_length_c                   14.805(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2729.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27159
_diffrn_reflns_theta_full        33.75
_diffrn_reflns_theta_max         33.75
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.107
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         9708
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.2606
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.183
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.3071
_reflns_number_gt                1917
_reflns_number_total             9708
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4063199