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_4087472
_publ_section_title
;
 Synthesis and Structural Characterization of Magnesium Drug Complexes:
 Efficient Initiators for Forming Polylactide--Drug Conjugates
;
_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         'C74 H100 Mg2 N4 O6, 2(C H2 Cl2)'
_chemical_formula_sum            'C76 H104 Cl4 Mg2 N4 O6'
_chemical_formula_weight         1360.05
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                82.10(2)
_cell_angle_beta                 76.22(2)
_cell_angle_gamma                71.95(2)
_cell_formula_units_Z            1
_cell_length_a                   11.555(3)
_cell_length_b                   12.069(3)
_cell_length_c                   14.059(4)
_cell_measurement_reflns_used    1536
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.6350
_cell_measurement_theta_min      3.1680
_cell_volume                     1806.2(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
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_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
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_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'KUMA KM4 CCD \k-geometry diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1478
_diffrn_reflns_av_unetI/netI     0.2697
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.932
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.2436
_exptl_crystal_size_mid          0.1855
_exptl_crystal_size_min          0.0919
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.2404
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0505P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.2458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2634
_reflns_number_total             7011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00146_si_001.cif
_cod_data_source_block           compound_3
_cod_database_code               4087472
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              44108
_shelx_hkl_checksum              23175