Crystal structure of poly[(acetonitrile-κN)(μ3-7-{[bis(pyridin-2-ylmethyl)amino]methyl}-8-hydroxyquinoline-5-sulfonato-κ4 N,O:O′:O′′)sodium]
Kubono, Koji; Tanaka, Ryoichi; Kashiwagi, Yukiyasu; Tani, Keita; Yokoi, Kunihiko; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S2056989023005959

data_2022822
_publ_section_title
;
 Crystal structure of
 poly[(acetonitrile-\kN)(\m3-7-{[bis(pyridin-2-ylmethyl)amino]methyl}-8-hydroxyquinoline-5-sulfonato-\k4
 N,O:O&#x2032;:O&#x2032;&#x2032;)sodium]
;
_journal_coeditor_code           YZ2037
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023005959
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Na (C22 H19 N4 O4 S) (C2 H3 N1)]'
_chemical_formula_moiety         'C24 H22 N5 Na O4 S'
_chemical_formula_sum            'C24 H22 N5 Na O4 S'
_chemical_formula_weight         499.52
_chemical_name_systematic
Poly[(acetonitrile-\k<i>N</i>)(\m~3~-7-{[bis(pyridin-2-ylmethyl)amino]methyl}-8-hydroxyquinoline-5-sulfonato-\k^4^<i>N</i>,<i>O</i>:<i>O</i>':<i>O</i>'')sodium]
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.378(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.4951(4)
_cell_length_b                   14.1401(5)
_cell_length_c                   16.9249(6)
_cell_measurement_reflns_used    16856
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.06
_cell_volume                     2409.77(18)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2016)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare, <i>et al.</i>, 1993)
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23162
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.426
_diffrn_reflns_theta_min         2.483
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0403P)^2^+1.2511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                4023
_reflns_number_total             5490
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            yz2037sup1.cif
_cod_data_source_block           I
_cod_database_code               2022822
_shelx_hkl_checksum              22515
_shelx_res_checksum              6577
_cod_database_fobs_code 2022822