Bis-Salicylaldiminato Complexes of Zinc. Examination of the Catalyzed Epoxide/CO2 Copolymerization
Donald J. Darensbourg; Patrick Rainey; Jason Yarbrough; Inorganic Chemistry 40 (2001) 986–993; doi:10.1021/ic0006403

data_4319283
_publ_section_title
;
 Bis-Salicylaldiminato Complexes of Zinc. Examination of the Catalyzed
 Epoxide/CO2 Copolymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              986
_journal_page_last               993
_journal_paper_doi               10.1021/ic0006403
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C75 H100 N2 O2 Zn'
_chemical_formula_weight         1126.94
_chemical_name_systematic
;
 ?
;
_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                89.257(2)
_cell_angle_beta                 73.296(2)
_cell_angle_gamma                83.682(2)
_cell_formula_units_Z            2
_cell_length_a                   14.3993(13)
_cell_length_b                   15.3231(13)
_cell_length_c                   15.8728(14)
_cell_measurement_temperature    110(2)
_cell_volume                     3333.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.1605
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21544
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.826
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2408
_refine_diff_density_max         1.818
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.711
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         14937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.711
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          2.186
_refine_ls_shift/su_mean         0.102
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1718P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2412
_reflns_number_gt                6455
_reflns_number_total             14937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0006403_7.cif
_cod_data_source_block           f:\ddprzn2\work\ddprznm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

2020-09-02
Z value changed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            4
_cod_database_code               4319283