Two monosodium salt hydrates of Colour Index Pigment Red 48
Tapmeyer, Lukas; Hill, Steven; Bolte, Michael; Hützler, Wilhelm Maximilian; Acta Crystallographica Section C Structural Chemistry 76 (2020) –; doi:10.1107/S2053229620008530

data_2022186
_publ_section_title
;
 Two monosodium salt hydrates of Colour Index Pigment Red 48
;
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229620008530
_journal_volume                  76
_journal_year                    2020
_chemical_compound_source        synthesized
_chemical_formula_iupac          'Na +, C18 H12 Cl N2 O6 S -, 2H2 O'
_chemical_formula_moiety         'Na +, C18 H12 Cl N2 O6 S-, 2(H2 O)'
_chemical_formula_sum            'C18 H16 Cl N2 Na O8 S'
_chemical_formula_weight         478.83
_chemical_name_common            'Pigment Red 48 monosodium salt dihydrate'
_chemical_name_systematic
'Sodium 2-{2-[3-carboxy-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}-4-chloro-5-methylbenzenesulfonate dihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 95.528(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5318(9)
_cell_length_b                   5.9396(3)
_cell_length_c                   17.4426(10)
_cell_measurement_reflns_used    13702
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.43
_cell_volume                     1911.00(17)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13702
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.650
_diffrn_reflns_theta_min         3.604
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2001)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3587
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+1.9026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                3009
_reflns_number_total             3587
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3752sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022186
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              37347
_shelx_res_checksum              714
_cod_database_fobs_code 2022186