Tetraaqua(1,10-phenanthroline)zinc(II) sulfate dihydrate
Zhang, Cungen; Yu, Kaibei; Wu, Dan; Zhao, Chengxue; Acta Crystallographica Section C 55 (1999) 1815–1817; doi:10.1107/S0108270199009294

data_2009139
_publ_section_title
;
 Tetraaqua(1,10-phenanthroline)zinc(II) sulfate dihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1815
_journal_page_last               1817
_journal_paper_doi               10.1107/S0108270199009294
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Zn(C~12~H~8~N~2~)(H~2~O)~4~]SO~4~.2H~2~O'
_chemical_formula_moiety         'C12 H16 N2 O4 Zn 2+,O4 S 2-,2(H2 O)'
_chemical_formula_sum            'C12 H20 N2 O10 S Zn'
_chemical_formula_weight         449.73
_chemical_name_systematic
' phenanthroline--tetraaqua--zinc(II) sulfate dihydrate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.9060(10)
_cell_length_b                   18.295(2)
_cell_length_c                   21.855(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      15.92
_cell_measurement_theta_min      2.90
_cell_volume                     3561.0(7)
_computing_cell_refinement       'XSCANS Siemens (1991)'
_computing_data_collection       'XSCANS Siemens (1991)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      18(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.069
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4750
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        14.14
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'psi-scans (North et al., 1968) '
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      1.68
_exptl_crystal_density_method
'flotation test in 1,2-dibromoethane and cyclohexane'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.282
_refine_ls_extinction_coef       0.0028(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.841
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3868
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.847
_refine_ls_restrained_S_obs      1.016
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          -0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; w=1/[\s^2^(Fo^2^)+(0.0355P)^2^] where P
(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.077
_refine_ls_wR_factor_ref         0.070
_reflns_number_gt                2342
_reflns_number_total             3868
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja1003.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-30

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3560.9(7)
_cod_original_sg_symbol_H-M      'P bca'
_cod_original_formula_sum        ' C12 H20 N2 O10 S Zn '
_cod_database_code               2009139