Sodium Zinc Hydroxide Sulfite with a Novel Zn3OH Geometry
Nguyen, Dan-Tam; Bu, Xianhui; Inorganic Chemistry 45 (2006) 10410–10412; doi:10.1021/ic061672e

data_4333191
_publ_section_title
;
 Sodium Zinc Hydroxide Sulfite with a Novel Zn3OH Geometry
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10410
_journal_page_last               10412
_journal_paper_doi               10.1021/ic061672e
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'H3 Na O9 S2 Zn3'
_chemical_formula_weight         430.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.84940(10)
_cell_length_b                   5.84940(10)
_cell_length_c                   13.3086(2)
_cell_measurement_temperature    273(2)
_cell_volume                     394.353(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13530
_diffrn_reflns_theta_full        44.98
_diffrn_reflns_theta_max         44.98
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    9.664
_exptl_crystal_density_diffrn    3.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416
_refine_diff_density_max         1.161
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0067(8)
_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   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         1094
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0169
_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^)+(0.0209P)^2^+0.0707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0443
_reflns_number_gt                960
_reflns_number_total             1094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061672esup1.cif
_cod_data_source_block           a
_cod_database_code               4333191