Investigating the crystal structures of alkaline and alkaline-earth metal salts of 2,5-(dianilino)terephthalic acid
Quarez, Eric; Deunf, Elise; Cadiou, Vincent; Gutel, Thibaut; Boucher, Florent; Guyomard, Dominique; Dolhem, Franck; Poizot, Philippe; CrystEngComm  (2017) –; doi:10.1039/C7CE01501A

data_7229367
_publ_section_title
;
 Investigating the crystal structures of alkaline and alkaline-earth metal
 salts of 2,5-(dianilino)terephthalic acid
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01501A
_journal_year                    2017
_chemical_formula_moiety         'C20 H26 Li2 N2 O10, 2(H2 O)'
_chemical_formula_sum            'C20 H30 Li2 N2 O12'
_chemical_formula_weight         504.3
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2017-10-04 deposited with the CCDC.
2017-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                98.674(7)
_cell_angle_beta                 107.377(14)
_cell_angle_gamma                90.655(6)
_cell_formula_units_Z            1
_cell_length_a                   7.4372(6)
_cell_length_b                   8.2866(5)
_cell_length_c                   10.6200(13)
_cell_measurement_reflns_used    9575
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.04
_cell_volume                     616.38(11)
_computing_cell_refinement       'Dirax/LSQ (Duisenberg et al., 2000)'
_computing_data_collection       'Collect (Nonius BV, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
'JANA2006 (Petricek et al., 2014) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'JANA2006 (Petricek et al., 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9575
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9341
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    1.3587
_exptl_crystal_description       block
_exptl_crystal_F_000             266
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.165
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.54
_refine_ls_goodness_of_fit_ref   1.42
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    24
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                1670
_reflns_number_total             2827
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c7ce01501a2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_database_code               7229367