The Role of Nitrogen Donors in Zinc Catalysts for Lactide Ring-Opening Polymerization.
Ebrahimi, Tannaz; Mamleeva, Emiliya; Yu, Insun; Hatzikiriakos, Savvas G.; Mehrkhodavandi, Parisa; Inorganic chemistry 55 (2016) 9445–9453; doi:10.1021/acs.inorgchem.6b01722

data_4348852
_publ_section_title
;
 The Role of Nitrogen Donors in Zinc Catalysts for Lactide Ring-Opening
 Polymerization.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9445
_journal_page_last               9453
_journal_paper_doi               10.1021/acs.inorgchem.6b01722
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C31 H48 N2 O2 Zn'
_chemical_formula_sum            'C31 H48 N2 O2 Zn'
_chemical_formula_weight         546.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
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_cell_length_a                   11.8172(5)
_cell_length_b                   15.9905(9)
_cell_length_c                   16.8567(9)
_cell_measurement_reflns_used    5037
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  "'Bruker APEX-DUO"
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.064
_diffrn_reflns_theta_min         1.220
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.7461
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'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            ic6b01722_si_002.cif
_cod_data_source_block           pm163
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

2020-07-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C31 H48 N2 O2 Zn)'
_cod_original_formula_sum        'C62 H96 N4 O4 Zn2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1092.16
_cod_database_code               4348852
_shelx_estimated_absorpt_t_max   0.827
_shelx_estimated_absorpt_t_min   0.576
_olex2_refinement_description
;
1. 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
2.a Ternary CH refined with riding coordinates:
 C20(H20), C45(H45), C19(H19), C41(H41)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C46(H46A,H46B), C13(H13A,H13B), C23(H23A,H23B), C15(H15A,
 H15B), C44(H44A,H44B), C016(H01G,H01H), C16(H16A,H16B), C17(H17A,H17B),
 C38(H38A,H38B), C43(H43A,H43B), C42(H42A,H42B)
2.c Aromatic/amide H refined with riding coordinates:
 C53(H53), C5(H5), C7(H7), C36(H36), C55(H55), C32(H32), C33(H33), C25(H25),
 C34(H34), C35(H35), C29(H29), C28(H28), C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C3(H3A,H3B,
 H3C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C58(H58A,
 H58B,H58C), C39(H39A,H39B,H39C), C10(H10A,H10B,H10C), C1(H1A,H1B,H1C),
 C22(H22A,H22B,H22C), C2(H2A,H2B,H2C), C52(H52A,H52B,H52C), C59(H59A,H59B,H59C),
  C12(H12A,H12B,H12C), C61(H61A,H61B,H61C), C57(H57A,H57B,H57C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'