Psuedosymmetry and pseudomerodry or nonmerohedral twinning for the known structure of diaquabis(quinolin-8-olato-κ^2^<i>N</i>,<i>O</i>)zinc(II)
Varelas, Georgios; Salifoglou, Athanasios; Psycharis, Vassilis; Acta Crystallographica Section C 69 (2013) 868–871; doi:10.1107/S0108270113018386

data_2019097
_publ_section_title
;
 Psuedosymmetry and pseudomerodry or nonmerohedral twinning for the known
 structure of diaquabis(quinolin-8-olato-\k^2^<i>N</i>,<i>O</i>)zinc(II)
;
_journal_coeditor_code           SK3496
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              868
_journal_page_last               871
_journal_paper_doi               10.1107/S0108270113018386
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn (C9 H6 N O)2 (H2 O)2]'
_chemical_formula_moiety         'C18 H16 N2 O4 Zn'
_chemical_formula_sum            'C18 H16 N2 O4 Zn'
_chemical_formula_weight         389.70
_chemical_name_systematic
;
Diaquabis(quinolin-8-olato-\k^2^<i>N</i>,<i>O</i>)zinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.370(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1132(4)
_cell_length_b                   5.4109(2)
_cell_length_c                   13.1888(5)
_cell_measurement_reflns_used    15184
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      69.96
_cell_measurement_theta_min      2.45
_cell_volume                     760.92(5)
_computing_cell_refinement       'TwinSolve (Rigaku/MSC, 2002)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'TwinSolve (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER image-plate'
_diffrn_measurement_method       \q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0104
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1289
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    2.492
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TwinSolve; Rigaku/MSC, 2002)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0248P)^2^+2.2136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                1171
_reflns_number_total             1289
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3496.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2019097
_cod_database_fobs_code          2019097