Synthesis, crystal structure and fluorescence spectrum of a cadmium(II) sulfaquinoxaline complex
Zhao, Xiu-Hua; Zhao, Ya-Yun; Zhang, Jie; Pan, Jian-Guo; Li, Xing; Acta Crystallographica Section C 69 (2013) 1332–1335; doi:10.1107/S010827011302711X

data_2019214
_publ_section_title
;
 Synthesis, crystal structure and fluorescence spectrum of a cadmium(II)
 sulfaquinoxaline complex
;
_journal_coeditor_code           FG3310
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1332
_journal_page_last               1335
_journal_paper_doi               10.1107/S010827011302711X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd (C14 H11 N4 O2 S1)2 (H2 O)]'
_chemical_formula_moiety         'C28 H24 Cd N8 O5 S2'
_chemical_formula_sum            'C28 H24 Cd N8 O5 S2'
_chemical_formula_weight         729.07
_chemical_name_systematic
;
<i>catena</i>-Poly[[[4-amino-<i>N</i>-(quinoxalin-2-\
yl)benzenesulfonamidato]aquacadmium(II)]-\m-4-amino-<i>N</i>-(quinoxalin-2-\
yl)benzenesulfonamidato]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL2013
_cell_angle_alpha                90
_cell_angle_beta                 107.289(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2871(2)
_cell_length_b                   30.7094(6)
_cell_length_c                   12.1783(2)
_cell_measurement_reflns_used    8105
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.5750
_cell_measurement_theta_min      4.0480
_cell_volume                     2959.25(11)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with Cu at zero and Atlas CCD detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13702
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.925
_diffrn_reflns_theta_min         4.065
_exptl_absorpt_coefficient_mu    7.688
_exptl_absorpt_correction_T_max  0.7485
_exptl_absorpt_correction_T_min  0.6555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2013)'
_exptl_crystal_colour            'bright yellow'
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.614
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         6044
_refine_ls_number_restraints     305
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0268P)^2^+2.2508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                5543
_reflns_number_total             6044
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3310.cif
_cod_data_source_block           I
_cod_database_code               2019214