Diammonium tetrakis(isothiocyanato)zincate‒1,4,10,13,16-hexaoxacyclooctadecane‒water (1/2/1)
Showrilu, K.; Rajarajan, K.; NizamMohideen, M.; Acta Crystallographica Section E 69 (2013) m469–m470; doi:10.1107/S1600536813019739

data_2238431
_publ_section_title
;
 Diammonium
 tetrakis(isothiocyanato)zincate--1,4,10,13,16-hexaoxacyclooctadecane--water
 (1/2/1)
;
_journal_coeditor_code           SU2617
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m469
_journal_page_last               m470
_journal_paper_doi               10.1107/S1600536813019739
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(N H4)2 [Zn (N C S)4], 2C12 H24 O6, H2 O'
_chemical_formula_moiety
'2(N H4 +), C4 N4 S4 Zn 2-, 2(C12 H24 O6), H2 O'
_chemical_formula_sum            'C28 H58 N6 O13 S4 Zn'
_chemical_formula_weight         880.41
_chemical_name_systematic
'Diammonium tetrakis(isothiocyanato)zincate--1,4,10,13,16-hexaoxacyclooctadecane--water (1/2/1)'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.7875(12)
_cell_length_b                   23.6254(12)
_cell_length_c                   8.5593(5)
_cell_measurement_reflns_used    5119
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      2.64
_cell_volume                     4608.0(4)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker Kappa APEXII CCD
;
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            24101
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.8610
_exptl_absorpt_correction_T_min  0.8016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0932P)^2^+0.2607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                2467
_reflns_number_total             4641
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2617.cif
_cod_data_source_block           I
_cod_database_code               2238431
_cod_database_fobs_code          2238431