Glycine zinc sulfate pentahydrate, redetermination at 10K from time-of-flight neutron Laue diffraction
Fortes, A. Dominic; Howard, Christopher M.; Wood, Ian G.; Gutmann, Matthias J.; Acta Crystallographica Section E 72 (2016) 1438–1445; doi:10.1107/S2056989016014304

data_2241849
_publ_section_title
;
 Glycine zinc sulfate pentahydrate, redetermination at 10K from
 time-of-flight neutron Laue diffraction
;
_journal_coeditor_code           WM5318
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1438
_journal_page_last               1445
_journal_paper_doi               10.1107/S2056989016014304
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Zn (H2 O)6] [Zn (H2 O)4 (C2 H5 N O2)2] (S O4)2'
_chemical_formula_moiety         'C4 H18 N2 O8 Zn, H12 O6 Zn, 2(O4 S)'
_chemical_formula_sum            'C4 H30 N2 O22 S2 Zn2'
_chemical_formula_weight         653.20
_chemical_name_common            'glycine zinc sulfate pentahydrate'
_chemical_name_systematic
;
Hexaaquazinc(II) tetraaqua-diglycine zinc(II) bissulfate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                84.955(18)
_cell_angle_beta                 83.25(2)
_cell_angle_gamma                83.042(19)
_cell_formula_units_Z            1
_cell_length_a                   5.9601(15)
_cell_length_b                   6.7670(17)
_cell_length_c                   13.112(4)
_cell_measurement_reflns_used    550
_cell_measurement_temperature    10(2)
_cell_volume                     519.8(2)
_computing_cell_refinement
;
<i>SXD2001</i> (Gutmann, 2005)
;
_computing_data_collection
;
<i>SXD2001</i> (Gutmann, 2005)
;
_computing_data_reduction
;
<i>SXD2001</i> (Gutmann, 2005)
;
_computing_molecular_graphics
;
DIAMOND (Putz & Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b; Gruene <i>et al.</i>,  2014)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a; Gruene <i>et al.</i>,  2014)
;
_diffrn_ambient_temperature      10(2)
_diffrn_measured_fraction_theta_full 0.720
_diffrn_measured_fraction_theta_max 0.182
_diffrn_measurement_device_type  SXD
_diffrn_measurement_method       'time-of-flight LAUE diffraction'
_diffrn_radiation_source         'ISIS neutron spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.48-7.0
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8296
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         87.429
_diffrn_reflns_theta_min         8.174
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    '5.0165 + 0.0182 * \l'
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The linear absorption coefficient is wavelength dependent
and is calculated as:
         \m = 5.0165 + 0.0182 * \l  [cm^-1^]
as determined by Gaussian integration in <i>SXD2001</i> (Gutmann, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             336
_exptl_crystal_size_max          4
_exptl_crystal_size_mid          2.5
_exptl_crystal_size_min          1
_refine_diff_density_max         3.197
_refine_diff_density_min         -3.470
_refine_ls_extinction_coef       0.0386(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         8296
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1376P)^2^+36.2519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2456
_refine_ls_wR_factor_ref         0.2456
_reflns_number_gt                8296
_reflns_number_total             8296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5318sup1.cif
_cod_data_source_block           I
_cod_database_code               2241849
_cod_database_fobs_code          2241849
_shelx_hkl_checksum              6684
_shelx_res_checksum              82129
_shelxl_version_number           2.014