Zinc(II) Chloride‒Methanol Complex of 2-[(1,3-Dihydro-1,3-dioxo-2<i>H</i>-inden-2-ylidene)amino]-1<i>H</i>-indene-1,3(2<i>H</i>)-dionate(1‒) Sodium Salt: a Complex of Ruhemann's Purple
Davies, P. J.; Taylor, M. R.; Wainwright, K. P.; Kobus, H. J.; Acta Crystallographica Section C 51 (1995) 1802–1805; doi:10.1107/S0108270195003325

data_2003888
_publ_section_title
;Zinc(II) Chloride--Methanol Complex of
 2-[(1,3-Dihydro-1,3-dioxo-2<i>H</i>-inden-2-ylidene)amino]-1<i>H</i>-indene-1,3(2<i>H</i>)-dionate(1--)
 Sodium Salt: a Complex of Ruhemann's Purple
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1802
_journal_page_last               1805
_journal_paper_doi               10.1107/S0108270195003325
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical
;
Na {[(C18 H8 N O4) Zn Cl2] [(C18 H8 N O4) Zn Cl (C H3 O H)]}
;
_chemical_formula_moiety         'C37 H20 Cl3 N2 Na O9 Zn2'
_chemical_formula_structural
'Na (((C18 H8 N O4) Zn Cl2) ((C18 H8 N O4) Zn Cl (C H3 O H)))'
_chemical_formula_sum            'C37 H20 Cl3 N2 Na O9 Zn2'
_chemical_formula_weight         896.63
_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                76.36(5)
_cell_angle_beta                 89.08(2)
_cell_angle_gamma                66.09(4)
_cell_formula_units_Z            1
_cell_length_a                   12.060(3)
_cell_length_b                   10.027(8)
_cell_length_c                   8.046(2)
_cell_measurement_reflns_used    6
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.81
_cell_measurement_theta_min      13.16
_cell_volume                     860.9(8)
_computing_data_reduction
'DIFDAT ADDREF SORTRF Xtal (Hall, Flack & Stewart, 1992)'
_computing_molecular_graphics    'ORTEPII Xtal (Johnson, 1976)'
_computing_publication_material  'BONDLA CIFIO Xtal'
_computing_structure_refinement  'CRYLSQ Xtal'
_computing_structure_solution    'FOURR PEKPIK MODEL Xtal'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fixed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .026
_diffrn_reflns_av_sigmaI/netI    .024
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -014
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -011
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3114
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  50
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.70
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.73
_exptl_crystal_density_meas      1.710(10)
_exptl_crystal_density_method
;
flotation in a 1,1,1-trichloroethane/1,2-dibromoethane mixture
;
_exptl_crystal_description       'sickle-shaped shard'
_exptl_crystal_F_000             449.92
_exptl_crystal_size_max          .8
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .15
_refine_diff_density_max         .636
_refine_diff_density_min         -0.635
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.9
_refine_ls_goodness_of_fit_obs   3.624
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .058
_refine_ls_R_factor_obs          .048
_refine_ls_shift/esd_max         .02
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .048
_refine_ls_wR_factor_obs         .041
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              -010
_reflns_limit_l_max              9
_reflns_limit_l_min              -09
_reflns_number_observed          2537
_reflns_number_total             3024
_reflns_observed_criterion       refl_observed_if_I_>_2_sigma(I)
_cod_data_source_file            fg1024.cif
_cod_data_source_block           ruzn
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13
;
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               2003888