Bis(salicylhydrazide-κ^2^<i>N</i>,<i>O</i>)sulfatozinc(II) monohydrate
Luo, Wei; Meng, Xiang-Gao; Li, Xiong; Cheng, Gong-Zhen; Ji, Zheng-Ping; Acta Crystallographica Section E 63 (2007) m2482–m2482; doi:10.1107/S1600536807042614

data_2215393
_publ_section_title
;
 Bis(salicylhydrazide-\k^2^<i>N</i>,<i>O</i>)sulfatozinc(II)
 monohydrate
;
_journal_coeditor_code           BV2063
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2482
_journal_page_last               m2482
_journal_paper_doi               10.1107/S1600536807042614
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (S O4) (C7 H8 N2 O2)2], H2 O'
_chemical_formula_moiety         'C14 H16 N4 O8 S Zn, H2 O'
_chemical_formula_sum            'C14 H18 N4 O9 S Zn'
_chemical_formula_weight         483.75
_chemical_name_systematic
;
Bis(salicylhydrazide-\k^2^<i>N</i>,<i>O</i>)sulfatozinc(II) monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.9300(10)
_cell_angle_beta                 95.491(2)
_cell_angle_gamma                104.2100(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2028(6)
_cell_length_b                   8.8006(7)
_cell_length_c                   15.6983(13)
_cell_measurement_reflns_used    2048
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.46
_cell_volume                     932.50(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_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  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8372
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3978
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                2757
_reflns_number_total             3978
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2063.cif
_cod_data_source_block           I
_cod_database_code               2215393
_cod_database_fobs_code          2215393