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_4087470
_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         'C48 H66 Mg2 N2 O2'
_chemical_formula_sum            'C48 H66 Mg2 N2 O2'
_chemical_formula_weight         751.65
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.53(2)
_cell_angle_beta                 93.75(2)
_cell_angle_gamma                112.64(2)
_cell_formula_units_Z            1
_cell_length_a                   10.312(3)
_cell_length_b                   10.438(3)
_cell_length_c                   10.753(3)
_cell_measurement_reflns_used    8452
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1053.7(6)
_computing_cell_refinement
;
CrysAlis RED. Version 1.171.33 Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD. Version 1.171.33 (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED. Version 1.171.33 (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
' DIAMOND. Version 3.1f. (Brandenburg, K.  2007)'
_computing_publication_material
;
SHELXTL. Version 6.14 (Bruker, 2003)
Platon Version 1.081 (Spek, A. L. 2005)
enCIFer Version 1.2, (Allen <i>et al.</i>,  2004)
publCIF Version 1.0_c  (Westrip, S. P. 2007)
;
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15115
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0454P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                3062
_reflns_number_total             5054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00146_si_001.cif
_cod_data_source_block           compound_1
_cod_original_cell_volume        1053.8(5)
_cod_database_code               4087470