Are ionic liquids and liquid coordination complexes really different? - Synthesis, characterization, and catalytic activity of AlCl<sub>3</sub>/base catalysts.
Kore, Rajkumar; Kelley, Steven P.; Sawant, Anand D.; Mishra, Manish Kumar; Rogers, Robin D.; Chemical communications (Cambridge, England) 56 (2020) 5362–5365; doi:10.1039/d0cc01452d

data_7126285
_publ_section_title
;
 Are ionic liquids and liquid coordination complexes really different? -
 Synthesis, characterization, and catalytic activity of
 AlCl<sub>3</sub>/base catalysts.
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5362
_journal_page_last               5365
_journal_paper_doi               10.1039/d0cc01452d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C4 H6 Al Cl3 N2'
_chemical_formula_weight         215.44
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-11 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.3763(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4788(2)
_cell_length_b                   11.2242(3)
_cell_length_c                   9.6038(3)
_cell_measurement_reflns_used    19535
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      2.8
_cell_volume                     913.71(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'bruker siemens'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.625
_diffrn_reflns_theta_min         2.792
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      1.566
_exptl_crystal_description       Block
_exptl_crystal_F_000             432
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_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.592
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_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
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_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+0.2189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2640
_reflns_number_total             3312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01452d2.cif
_cod_data_source_block           AlCl3_NMim
_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.

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

 Adding full bibliography for 7126284--7126285.cif.

2025-03-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C8 H12 Al2 Cl6 N4'
_cod_original_formula_weight         430.88
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126285
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              69344