Active Ga-catalysts for the ring opening homo- and copolymerization of cyclic esters, and copolymerization of epoxide and anhydrides.
Ghosh, Swarup; Glöckler, Eduard; Wölper, Christoph; Tjaberings, Alexander; Gröschel, André H; Schulz, Stephan; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13475–13486; doi:10.1039/d0dt02831b

data_7705450
_publ_section_title
;
 Active Ga-catalysts for the ring opening homo- and copolymerization of
 cyclic esters, and copolymerization of epoxide and anhydrides.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13475
_journal_page_last               13486
_journal_paper_doi               10.1039/d0dt02831b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C60.33 H96.67 Ga4 N2 O4'
_chemical_formula_weight         1192.94
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-06-16 deposited with the CCDC.	2020-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   39.314(7)
_cell_length_b                   39.314(7)
_cell_length_c                   10.636(2)
_cell_measurement_reflns_used    9181
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.38
_cell_measurement_theta_min      2.48
_cell_volume                     14237(4)
_computing_cell_refinement       'BRUKER APEX2(v2009.5-1)'
_computing_data_collection       'BRUKER APEX2(v2009.5-1)'
_computing_data_reduction        'BRUKER APEX2(v2009.5-1)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'BRUKER APEX2(v2009.5-1)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 2/COSMO'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            64996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.288
_diffrn_reflns_theta_min         1.794
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       block
_exptl_crystal_F_000             5658
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.186
_refine_diff_density_max         1.248
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         11471
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0344P)^2^+31.4339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0997
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8827
_reflns_number_total             11471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02831b2.cif
_cod_data_source_block           sw_tbu_ga_mem_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705450--7705451.cif.
;
_cod_original_cell_volume        14237(6)
_cod_database_code               7705450
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.648
_shelx_estimated_absorpt_t_max   0.739
_shelx_res_checksum              54979
_shelx_fab_checksum              68646