Polynuclear coordination compounds of alkali metal ions with organic chromophores
Centore, Roberto; Tuzi, Angela; Acta Crystallographica Section C 57 (2001) 698–701; doi:10.1107/S0108270101004231

data_2012042
_publ_section_title
;
 Polynuclear coordination compounds of alkali metal ions with organic
 chromophores
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              698
_journal_page_last               701
_journal_paper_doi               10.1107/S0108270101004231
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'K 1+, C17 H18 N3 O4 1-, 2H2 O1'
_chemical_formula_moiety         'K 1+, C17 H18 N3 O4 1-, 2H2 O1'
_chemical_formula_sum            'C17 H22 K N3 O6'
_chemical_formula_weight         403.48
_chemical_name_systematic
;
 Potassium 4-(4-bis(hydroxyethyl)amino-phenylazo)benzoate
 dihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.81(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.238(8)
_cell_length_b                   7.498(6)
_cell_length_c                   15.016(8)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      8.55
_cell_measurement_theta_min      7.30
_cell_volume                     926.4(13)
_computing_cell_refinement       'CELLDIM (Nonius, 1996)'
_computing_data_collection       'MACH3 Software (Nonius, 1996)'
_computing_data_reduction        'XCAD4-PC (Harms, 1996)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1999) and PLATON-92 (Spek, 1992)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Nonius MACH3'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0354
_diffrn_reflns_av_sigmaI/netI    .0434
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1927
_diffrn_reflns_theta_full        24.90
_diffrn_reflns_theta_max         24.90
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        .1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .327
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .1
_refine_diff_density_max         .229
_refine_diff_density_min         -.213
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.03(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1757
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          .0626
_refine_ls_R_factor_gt           .0391
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.3483P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1035
_reflns_number_gt                1427
_reflns_number_total             1757
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1508.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2012042
_cod_database_fobs_code          2012042