Magnesium complexes supported by pyrrolyl ligands: syntheses, characterizations, and catalytic activities towards the polymerization of ε-caprolactone
Lin, Miaoshui; Liu, Wei; Chen, Zhou; Yang, Lijuan; Pei, Hao; Wu, Jian; Wan, Xiaoyu; Lei, Tao; Li, Yahong; RSC Advances 2 (2012) 3451–; doi:10.1039/c2ra01235a

data_7238596
_publ_section_title
;
 Magnesium complexes supported by pyrrolyl ligands: syntheses,
 characterizations, and catalytic activities towards the polymerization of
 \e-caprolactone
;
_journal_issue                   8
_journal_name_full               'RSC Advances'
_journal_page_first              3451
_journal_paper_doi               10.1039/c2ra01235a
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C32 H38 Mg N4 O2'
_chemical_formula_sum            'C32 H38 Mg N4 O2'
_chemical_formula_weight         534.97
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                84.02(3)
_cell_angle_beta                 76.88(3)
_cell_angle_gamma                89.43(3)
_cell_formula_units_Z            2
_cell_length_a                   10.453(2)
_cell_length_b                   11.456(2)
_cell_length_c                   12.516(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1451.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26473
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.9677
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7247
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.6113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                5786
_reflns_number_total             7247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra01235a.txt
_cod_data_source_block           t4
_cod_original_cell_volume        1451.7(5)
_cod_database_code               7238596