Configurationally flexible zinc complexes as catalysts for rac-lactide polymerisation.
Daneshmand, Pargol; Michalsky, Ina; Aguiar, Pedro M.; Schaper, Frank; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16279–16291; doi:10.1039/c8dt02562b

data_7047804
_publ_section_title
;
 Configurationally flexible zinc complexes as catalysts for rac-lactide
 polymerisation.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16279
_journal_page_last               16291
_journal_paper_doi               10.1039/c8dt02562b
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C56 H56 N8 O2 Zn2'
_chemical_formula_sum            'C56 H56 N8 O2 Zn2'
_chemical_formula_weight         1003.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-06-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-19 deposited with the CCDC.
2018-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1814(3)
_cell_length_b                   13.3856(4)
_cell_length_c                   37.3018(12)
_cell_measurement_reflns_used    9013
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.65
_cell_measurement_theta_min      3.05
_cell_volume                     5083.6(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            114196
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.742
_diffrn_reflns_theta_min         2.061
_diffrn_source                   'Metal Jet'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1115 before and 0.0677 after correction. The Ratio of minimum to maximum transmission is 0.8874. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.050(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         11290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.9667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0765
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                10840
_reflns_number_total             11290
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02562b2.cif
_cod_data_source_block           comp2
_cod_depositor_comments
'Adding full bibliography for 7047804--7047808.cif.'
_cod_database_code               7047804
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.854
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.950(16)
 0.050(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C7(H7), C15(H15), C29(H29), C37(H37)
3.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C51(H51A,H51B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C25(H25), C26(H26), C28(H28),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43), C47(H47), C48(H48), C49(H49), C50(H50), C53(H53),
  C54(H54), C55(H55), C56(H56)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C36(H36A,H36B,H36C), C44(H44A,H44B,
 H44C)
;
_shelx_res_checksum              48313
_olex2_submission_special_instructions 'No special instructions were received'