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_2012043
_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          'Na 1+, C17 H18 N3 O4 1-, 3.5H2 O1'
_chemical_formula_moiety         'Na 1+, C17 H18 N3 O4 1-, 3.5H2 O1'
_chemical_formula_sum            'C17 H25 N3 Na O7.5'
_chemical_formula_weight         414.39
_chemical_name_systematic
;
Sodium
4-({4-[N,N-bis(2-hydroxyethyl)amino]phenyl}diazenyl)benzoate 3.5-hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.31(4)
_cell_angle_beta                 99.41(4)
_cell_angle_gamma                93.36(2)
_cell_formula_units_Z            4
_cell_length_a                   9.023(3)
_cell_length_b                   11.818(3)
_cell_length_c                   19.400(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.89
_cell_measurement_theta_min      7.08
_cell_volume                     2006.3(11)
_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  .0432
_diffrn_reflns_av_sigmaI/netI    .0597
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7259
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         1.08
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .126
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .1
_refine_diff_density_max         .378
_refine_diff_density_min         -.535
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .996
_refine_ls_R_factor_all          .1215
_refine_ls_R_factor_gt           .0689
_refine_ls_shift/su_max          .008
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1333P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2091
_reflns_number_gt                4387
_reflns_number_total             7030
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1508.cif
_cod_data_source_block           I
_cod_original_cell_volume        2006.3(10)
_cod_original_formula_sum        'C17 H25 N3 Na O7.50'
_cod_database_code               2012043
_cod_database_fobs_code          2012043