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_7229369
_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 H14 N2 O4), (H12 Mg O6), 2.8(H2 O)'
_chemical_formula_sum            'C20 H31.6 Mg N2 O12.8'
_chemical_formula_weight         529.2
_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                94.295(11)
_cell_angle_beta                 113.230(10)
_cell_angle_gamma                110.377(11)
_cell_formula_units_Z            5
_cell_length_a                   13.6558(19)
_cell_length_b                   15.903(3)
_cell_length_c                   16.6894(10)
_cell_measurement_reflns_used    53201
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.37
_cell_volume                     3025.9(9)
_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  0.1055
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53201
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.9748
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1400
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.72
_refine_ls_goodness_of_fit_ref   1.61
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         13870
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.1777
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_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          0.1183
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                6716
_reflns_number_total             13870
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c7ce01501a2.cif
_cod_data_source_block           I_CCDC2
_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_original_cell_volume        3026.0(8)
_cod_original_formula_sum        'C20 H31.6 Mg1 N2 O12.8'
_cod_database_code               7229369