An Unprecedented Zn10O4 Heteroadamantane Cage Containing Anilido-Pyridinate Ligand and its Activities for Ring Opening Polymerization of L-Lactide and ε-Caprolactone
chen, ming-tsz; Chen, Chi-Tien; Dalton Trans.  (2017) –; doi:10.1039/C7DT01925D

data_7043542
_publ_section_title
;
 An Unprecedented Zn10O4 Heteroadamantane Cage Containing
 Anilido-Pyridinate Ligand and its Activities for Ring Opening
 Polymerization of L-Lactide and \e-Caprolactone
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01925D
_journal_year                    2017
_chemical_formula_moiety         'C72 H108 N16 O12 Zn10'
_chemical_formula_sum            'C72 H108 N16 O12 Zn10'
_chemical_formula_weight         2043.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1nw6vl
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-05 deposited with the CCDC.
2017-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.0700(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.581(2)
_cell_length_b                   12.7359(3)
_cell_length_c                   25.616(4)
_cell_measurement_reflns_used    10647
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1496
_cell_measurement_theta_min      2.6118
_cell_volume                     9262.1(16)
_computing_cell_refinement
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_collection
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_full        25.999
_diffrn_reflns_theta_max         25.999
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.600
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_exptl_absorpt_correction_T_min  0.5093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpied
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.842
_refine_diff_density_min         -1.275
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         9039
_refine_ls_number_restraints     610
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0464P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5301
_reflns_number_total             9039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01925d2.cif
_cod_data_source_block           ctc351c_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scan ' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        9262.0(14)
_cod_database_code               7043542
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.509
_shelx_estimated_absorpt_t_max   0.781
_shelx_res_checksum              99540
_shelx_fab_checksum              12549