Structures of five salt forms of disulfonated monoazo dyes
Gardner, Heather C.; Kennedy, Alan R.; McCarney, Karen M.; Staunton, Edward; Stewart, Heather; Teat, Simon J.; Acta Crystallographica Section C 76 (2020) 972–981; doi:10.1107/S2053229620012735

data_2022255
_publ_section_title
;
 Structures of five salt forms of disulfonated monoazo dyes
;
_journal_coeditor_code           YF3208
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              972
_journal_page_last               981
_journal_paper_doi               10.1107/S2053229620012735
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Na (C12 H10 N3 O6 S2) (H2 O1)2], 2H2 O1'
_chemical_formula_moiety         'C12 H18 N3 Na O10 S2'
_chemical_formula_sum            'C12 H18 N3 Na O10 S2'
_chemical_formula_weight         451.40
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaquacalcium(II)]-\m-2-(4-amino-3-sulfonatophenyl)-\
1-(4-sulfonatophenyl)diazenium] dihydrate]
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_cell_measurement_temperature    150(2)
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_cell_volume                     1874.2(4)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
SAINT (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020) and ORTEP-3 (Farrugia,
2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
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;
SHELXS (Sheldrick, 2015)
;
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_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_theta_full        23.985
_diffrn_reflns_theta_max         24.323
_diffrn_reflns_theta_min         1.395
_diffrn_source                   'Station 9.8 Daresbury SRS'
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_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.676013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            red
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_exptl_crystal_size_mid          0.01
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3531
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0583P)^2^+0.7405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                2772
_reflns_number_total             3531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3208sup1.cif
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_cod_depositor_comments
'Adding full bibliography for 2022253--2022257.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
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