Synthesis and Structural Characterization of Magnesium Drug Complexes: Efficient Initiators for Forming Polylactide‒Drug Conjugates
Han, Tomasz; Petrus, Rafał; Bykowski, Dominik; Jerzykiewicz, Lucjan; Sobota, Piotr; Organometallics 34 (2015) 4871–; doi:10.1021/acs.organomet.5b00146

data_4087473
_publ_section_title
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 Synthesis and Structural Characterization of Magnesium Drug Complexes:
 Efficient Initiators for Forming Polylactide--Drug Conjugates
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_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4871
_journal_paper_doi               10.1021/acs.organomet.5b00146
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C80 H96 Mg2 N4 O4, 2(C7 H8)'
_chemical_formula_sum            'C94 H112 Mg2 N4 O4'
_chemical_formula_weight         1410.50
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.790(4)
_cell_length_b                   18.241(3)
_cell_length_c                   33.719(7)
_cell_measurement_reflns_used    6529
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     8482(3)
_computing_cell_refinement       'Oxford Diffraion software, CrystAlis 1.173'
_computing_data_collection       'Oxford Diffraion software, CrystAlis 1.173'
_computing_data_reduction        'Oxford Diffraion software, CrystAlis 1.173'
_computing_molecular_graphics    'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_publication_material  'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_structure_solution    'SHELXTL. Version 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kuma KM-4 CCD kappa-axis diffractometer'
_diffrn_measurement_method       \w
_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  0.1437
_diffrn_reflns_av_sigmaI/netI    0.0966
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            114025
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis CCD. Version 1.171.33 (Oxford Diffraction Ltd., 2009)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
Comput. Phys. Commun. (1998). 111, 243.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         10216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                5556
_reflns_number_total             10216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00146_si_001.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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 
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_cod_database_code               4087473