Disodium 2,5-bis(phenylamino)terephthalate decahydrate, an intermediate in the industrial synthesis of quinacridone pigments
Schmidt, Martin U.; Schmiermund, Torsten; Bolte, Michael; Acta Crystallographica Section C 62 (2006) m37–m40; doi:10.1107/S0108270105040114

data_2014341
_publ_section_title
;
 Disodium 2,5-bis(phenylamino)terephthalate decahydrate, an
 intermediate in the industrial synthesis of quinacridone pigments
;
_journal_coeditor_code           GD1425
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m37
_journal_page_last               m40
_journal_paper_doi               10.1107/S0108270105040114
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         '2Na +, C20 H14 N2 O4 2-, 10H2 O1'
_chemical_formula_sum            'C20 H34 N2 Na2 O14'
_chemical_formula_weight         572.47
_chemical_name_systematic
;
Disodium 2,5-dianilinoterephthalate decahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                110.550(6)
_cell_angle_beta                 97.483(7)
_cell_angle_gamma                101.857(6)
_cell_formula_units_Z            2
_cell_length_a                   8.7638(7)
_cell_length_b                   12.4371(10)
_cell_length_c                   13.5720(11)
_cell_measurement_reflns_used    21410
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      3.6
_cell_volume                     1322.1(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 1991) and SCHAKAL (Keller, 1980)
;
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS-II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21410
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         3.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.9725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5789
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+0.5265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                4837
_reflns_number_total             5789
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1425.cif
_cod_data_source_block           I
_cod_original_cell_volume        1322.14(19)
_cod_database_code               2014341
_cod_database_fobs_code          2014341