A multimetallic iron(ii)-lithium complex as a catalyst for ε-caprolactone polymerization.
Geng, Chao; Peng, Ying; Wang, Lijuan; Roesky, Herbert W.; Liu, Kaipeng; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15779–15782; doi:10.1039/c6dt00078a

data_7038877
_publ_section_title
;
 A multimetallic iron(ii)-lithium complex as a catalyst for
 \e-caprolactone polymerization.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15779
_journal_page_last               15782
_journal_paper_doi               10.1039/c6dt00078a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C42 H74 Cl0 Fe3 Li2 N6 O7 Si0'
_chemical_formula_weight         956.50
_chemical_name_systematic        Fe3Li2O
_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
_audit_update_record
;
2016-01-04 deposited with the CCDC.
2016-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                88.506(7)
_cell_angle_beta                 87.880(6)
_cell_angle_gamma                63.340(5)
_cell_formula_units_Z            2
_cell_length_a                   11.3033(10)
_cell_length_b                   12.0629(11)
_cell_length_c                   20.8248(19)
_cell_measurement_reflns_used    3688
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.58
_cell_measurement_theta_min      2.27
_cell_volume                     2535.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14367
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.9158
_exptl_absorpt_correction_T_min  0.8413
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8820
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+12.8673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                6473
_reflns_number_total             8820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00078a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038877.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7038877