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_7238595
_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         'C30 H34 Mg N4 O2'
_chemical_formula_sum            'C30 H34 Mg N4 O2'
_chemical_formula_weight         506.92
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.986(2)
_cell_length_b                   14.269(3)
_cell_length_c                   19.278(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2744.5(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14835
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.9777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6228
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.1504
_refine_ls_R_factor_gt           0.0980
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+1.1971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2289
_reflns_number_gt                3976
_reflns_number_total             6228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra01235a.txt
_cod_data_source_block           t3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7238595