Hexaaquazinc(II) dipicrate trihydrate
Kazumasa Honda; Hiroshi Yamawaki; Hiroshi Fujihisa; Takehiro Matsunaga; Makoto Matsukawa; Acta Crystallographica Section C 63 (2007) m423–m426; doi:10.1107/S0108270107035111

data_2016130
_publ_section_title
;
 Hexaaquazinc(II) dipicrate trihydrate
;
_journal_coeditor_code           BG3046
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m423
_journal_page_last               m426
_journal_paper_doi               10.1107/S0108270107035111
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (H2 O)6] (C6 H2 N3 O7)2, 3H2 O'
_chemical_formula_moiety         'H12 O6 Zn 2+, 2(C6 H2 N3 O7 -), 3(H2 O)'
_chemical_formula_structural     '[Zn (H2 O)6] (C6 H2 N3 O7)2, 3H2 O'
_chemical_formula_sum            'C12 H22 N6 O23 Zn'
_chemical_formula_weight         683.71
_chemical_name_systematic
;
Hexaaquazinc(II) dipicrate trihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.656(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.711(2)
_cell_length_b                   6.6934(4)
_cell_length_c                   15.0070(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.817
_cell_measurement_theta_min      24.965
_cell_volume                     2509.6(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6370
_diffrn_reflns_reduction_process
;
Lp corrections applied. The standard reflections indicated
a slight intensity increase of 5.2 %,
although decay correction was not applied.
;
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_decay_%        -0.052
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_meas      1.81
_exptl_crystal_density_method    'CH~2~Br~2~--CH~2~Cl~2~ floatation'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400.0
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.48
_refine_ls_extinction_coef       0.0028(7)
_refine_ls_extinction_method
;   type 2 Gaussian isotropic [Zachariasen, W. H. (1967). Acta Cryst.
    23, 558--564.]
;
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5771
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.05[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                3619
_reflns_number_total             5771
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            bg3046.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-30
;
_cod_original_cell_volume        2509.5(3)
_cod_original_sg_symbol_Hall     -P_2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016130
_cod_database_fobs_code          2016130