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_2022187
_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        Synthesis
_chemical_formula_iupac          'Na +, C18 H12 Cl N2 O6 S-, H2 O'
_chemical_formula_moiety         'Na +, C18 H12 Cl N2 O6 S-, H2 O'
_chemical_formula_sum            'C18 H14 Cl N2 Na O7 S'
_chemical_formula_weight         460.81
_chemical_name_common            'Pigment Red 48 monosodium salt monohydrate'
_chemical_name_systematic
'Sodium 2-{2-[3-carboxy-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}-4-chloro-5-methylbenzenesulfonate monohydrate'
_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-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 92.0370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2222(2)
_cell_length_b                   5.94860(10)
_cell_length_c                   16.9361(2)
_cell_measurement_reflns_used    4687
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.681
_cell_measurement_theta_min      2.426
_cell_volume                     1834.66(4)
_computing_cell_refinement
;
APEX3 (Bruker, 2012)
;
_computing_data_collection
;
APEX3 (Bruker, 2012)
;
_computing_data_reduction
;
APEX3 (Bruker, 2012)
;
_computing_molecular_graphics
;
Mercury (Version 4.0; Macrae <i>et al.</i>,  2020) and
XP in SHELXTL-Plus (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Siemens CCD three-circle diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12502
_diffrn_reflns_theta_full        68.500
_diffrn_reflns_theta_max         70.110
_diffrn_reflns_theta_min         2.426
_diffrn_source                   'Sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.587
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.892
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3314
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0916P)^2^+1.5536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                3049
_reflns_number_total             3314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3752sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022187
_shelx_estimated_absorpt_t_min   0.384
_shelx_estimated_absorpt_t_max   0.932
_shelx_hkl_checksum              94398
_shelx_res_checksum              698
_cod_database_fobs_code 2022187