Comparison of structurally analogous Zn2, Co2, and Mg2 catalysts for the polymerization of cyclic esters.
Breyfogle, Laurie E.; Williams, Charlotte K.; Young, Jr, Victor G; Hillmyer, Marc A.; Tolman, William B.; Dalton transactions (Cambridge, England : 2003)  (2006) 928–936; doi:10.1039/b507014g

data_7006339
_publ_section_title
;
 Comparison of structurally analogous Zn2, Co2, and Mg2 catalysts for
 the polymerization of cyclic esters.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              928
_journal_page_last               936
_journal_paper_doi               10.1039/b507014g
_journal_year                    2006
_chemical_compound_source        'Laurie E. Breyfogle'
_chemical_formula_moiety         'C23 H46 Cl2 Mg2 N4 O3, C1 CH2 Cl2'
_chemical_formula_sum            'C24 H48 Cl4 Mg2 N4 O3'
_chemical_formula_weight         631.08
_chemical_name_common            03196
_chemical_name_systematic
;
LMg2Cl2OEt
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.778(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.544(2)
_cell_length_b                   10.6347(14)
_cell_length_c                   15.894(3)
_cell_measurement_reflns_used    5795
_cell_measurement_temperature    173(2)
_cell_volume                     3267.7(8)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXL, Bruker'
_computing_publication_material  'Bruker, SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, 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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25064
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.902360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5795
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0593P)^2^+3.9053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                4191
_reflns_number_total             5795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507014g.txt
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3267.5(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7006339