Dialkylgallium alkoxides – a tool for facile and stereoselective synthesis of PLA-drug conjugates
Cybularczyk, Martyna; Zaremba, Rafał; Hurko, Aleksander; Plichta, Andrzej Tadeusz; Dranka, Maciej; Horeglad, Paweł; New Journal of Chemistry 41 (2017) 14851–14854; doi:10.1039/C7NJ03089D

data_7056742
_publ_section_title
;
 Dialkylgallium alkoxides -- a tool for facile and stereoselective
 synthesis of PLA-drug conjugates
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14851
_journal_page_last               14854
_journal_paper_doi               10.1039/C7NJ03089D
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C14 H36 Ga2 N2 O2'
_chemical_formula_sum            'C14 H36 Ga2 N2 O2'
_chemical_formula_weight         403.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-05-28
_audit_creation_method
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Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-08-16 deposited with the CCDC.
2017-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.288(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.4969(2)
_cell_length_b                   13.5023(4)
_cell_length_c                   11.1683(4)
_cell_measurement_reflns_used    6471
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      30.3790
_cell_measurement_theta_min      3.9380
_cell_volume                     975.55(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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      120.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -25.00  61.00   1.00    2.50    --  -14.40  38.00 120.00   86
  2  \w    -43.00  29.00   1.00    2.50    --  -14.40  57.00  30.00   72
  3  \w    -77.00 -51.00   1.00    2.50    --  -14.40 133.00  34.94   26
  4  \w    -93.00 -16.00   1.00    2.50    --  -14.40 156.00 121.31   77
  5  \w    -93.00 -16.00   1.00    2.50    --  -14.40 156.00-156.31   77
  6  \w    -88.00  13.00   1.00    2.50    --  -14.40 -57.00 -30.00  101
  7  \w    -90.00  12.00   1.00    2.50    --  -14.40 -38.00  60.00  102
  8  \w    -93.00  14.00   1.00    2.50    --  -14.40 -77.00-150.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0999420000
_diffrn_orient_matrix_UB_12      0.0187863000
_diffrn_orient_matrix_UB_13      0.0183737000
_diffrn_orient_matrix_UB_21      -0.0029295000
_diffrn_orient_matrix_UB_22      -0.0233532000
_diffrn_orient_matrix_UB_23      0.0566770000
_diffrn_orient_matrix_UB_31      0.0450255000
_diffrn_orient_matrix_UB_32      -0.0431678000
_diffrn_orient_matrix_UB_33      -0.0226836000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15974
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.874
_diffrn_reflns_theta_min         3.530
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.765
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.183
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.892
_exptl_crystal_size_mid          0.382
_exptl_crystal_size_min          0.154
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2331
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+0.3500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2116
_reflns_number_total             2331
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03089d2.cif
_cod_data_source_block           md413_impuls_ah1
_cod_database_code               7056742
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              47849