Facile synthesis of novel lithium β-diketonate glyme adducts: the effect of molecular engineering on the thermal properties.
Peddagopu, Nishant; Rossi, Patrizia; Bonaccorso, Carmela; Bartasyte, Ausrine; Paoli, Paola; Malandrino, Graziella; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1002–1006; doi:10.1039/c9dt04732h

data_7703176
_publ_section_title
;
 Facile synthesis of novel lithium \b-diketonate glyme adducts: the effect
 of molecular engineering on the thermal properties.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1002
_journal_page_last               1006
_journal_paper_doi               10.1039/c9dt04732h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C16 H18 F12 Li2 O8'
_chemical_formula_weight         580.18
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-10-03 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                112.482(9)
_cell_angle_beta                 95.143(10)
_cell_angle_gamma                92.239(9)
_cell_formula_units_Z            2
_cell_length_a                   9.4267(12)
_cell_length_b                   11.4325(11)
_cell_length_c                   12.2450(10)
_cell_measurement_reflns_used    3110
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.0270
_cell_measurement_theta_min      4.4550
_cell_volume                     1210.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Mercury (Macrae, 2008)'
_computing_publication_material  'Parst97 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-2004 (Burla, 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11683
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.18
_diffrn_reflns_theta_min         3.93
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0972
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1698P)^2^+0.8247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2580
_refine_ls_wR_factor_ref         0.3398
_reflns_number_gt                2653
_reflns_number_total             4594
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c9dt04732h2.cif
_cod_data_source_block           '[Li2(hfa)2(diglyme(H2O)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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 7703176--7703177.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7703176