Toward the Design of Double Metal Cyanides for the Copolymerization of CO2and Epoxides
Donald J. Darensbourg; M. Jason Adams; Jason C. Yarbrough; Inorganic Chemistry 40 (2001) 6543–6544; doi:10.1021/ic0155941

data_4320746
_publ_section_title
;
 Toward the Design of Double Metal Cyanides for the Copolymerization of
 CO2and Epoxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6543
_journal_page_last               6544
_journal_paper_doi               10.1021/ic0155941
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C24.5 H25 Fe I N2 O P Zn'
_chemical_formula_weight         642.56
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.029(11)
_cell_length_b                   18.924(7)
_cell_length_c                   9.052(4)
_cell_measurement_temperature    110(2)
_cell_volume                     4973(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1347
_diffrn_reflns_av_sigmaI/netI    0.1758
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31287
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    2.873
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2544
_refine_diff_density_max         1.326
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         6279
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          1.582
_refine_ls_shift/su_mean         0.070
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                2692
_reflns_number_total             6279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0155941_s1.cif
_cod_data_source_block           ja1
_cod_original_formula_sum        'C24.50 H25 Fe I N2 O P Zn'
_cod_database_code               4320746