Synthesis and structures of mono- and di-nuclear aluminium and zinc complexes bearing α-diimine and related ligands, and their use in the ring opening polymerization of cyclic esters.
Xiao, Lin; Zhao, Yanxia; Qiao, Sijie; Sun, Ziyue; Santoro, Orlando; Redshaw, Carl; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1456–1472; doi:10.1039/c9dt04332b

data_7703078
_publ_section_title
;
 Synthesis and structures of mono- and di-nuclear aluminium and zinc
 complexes bearing \a-diimine and related ligands, and their use in the
 ring opening polymerization of cyclic esters.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1456
_journal_page_last               1472
_journal_paper_doi               10.1039/c9dt04332b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C27 H41 Al N2'
_chemical_formula_weight         420.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
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_audit_update_record
;
2019-10-04 deposited with the CCDC.	2019-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.579(3)
_cell_angle_gamma                90
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_cell_volume                     2632.6(11)
_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
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_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       '\w scan'
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_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.987
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_diffrn_reflns_limit_k_min       -43
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_diffrn_reflns_theta_full        24.958
_diffrn_reflns_theta_max         24.958
_diffrn_reflns_theta_min         2.197
_exptl_absorpt_coefficient_mu    0.092
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_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
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_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.4953
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 1354 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.48(8)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0426
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_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^)+(0.0800P)^2^+0.4927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.655
_reflns_Friedel_fraction_full    0.653
_reflns_Friedel_fraction_max     0.653
_reflns_number_gt                7632
_reflns_number_total             8102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04332b2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

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

 Adding full bibliography for 7703070--7703079.cif.
;
_cod_original_cell_volume        2632.9(11)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7703078
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.977
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_shelx_res_checksum              5236