Diaquabis(7-iodo-8-oxidoquinolinium-5-sulfonato)strontium(II) monohydrate
Balasubramani, Kasthuri; Francis, Savarimuthu; Muthiah, Packianathan Thomas; Bocelli, Gabriele; Cantoni, Andrea; Acta Crystallographica Section E 60 (2004) m1576–m1579; doi:10.1107/S1600536804024067

data_2204502
_publ_section_title
;
 Diaquabis(7-iodo-8-oxidoquinolinium-5-sulfonato)strontium(II)
 monohydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1576
_journal_page_last               m1579
_journal_paper_doi               10.1107/S1600536804024067
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Sr (C9 H5 I N O4 S)2 (H2 O)2] , H2 O'
_chemical_formula_moiety         'C18 H14 I2 N2 O10 S2 Sr , H2 O'
_chemical_formula_structural     '(Sr 2+) , (C9 H5 I N O4 S 2-)2 , 3H2 O'
_chemical_formula_sum            'C18 H16 I2 N2 O11 S2 Sr'
_chemical_formula_weight         841.89
_chemical_name_common            'Strontium ferron trihydrate'
_chemical_name_systematic
;
Diaquabis(8-oxido-7-iodoquinolinium-5-sulfonato)strontium monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 116.95(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.539(3)
_cell_length_b                   7.012(2)
_cell_length_c                   19.243(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.15
_cell_measurement_theta_min      3.05
_cell_volume                     2470.4(11)
_computing_cell_refinement       'MolEN (Fair, 1990)'
_computing_data_collection       'FEBO (Belleti, 1996)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7400
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        30.15
_diffrn_reflns_theta_max         30.15
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    4.912
_exptl_absorpt_correction_T_max  0.413
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.219
_refine_diff_density_min         -3.812
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         7228
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1552P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2300
_reflns_number_gt                4772
_reflns_number_total             7228
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6083.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204502
_cod_database_fobs_code          2204502