Synthesis and Structural Characterization of Tin(II) and Zinc(II) Derivatives of Cyclic α-Hydroxyketones, Including the Structures of Sn(maltol)2, Sn(tropolone)2, Zn(tropolone)2, and Zn(hinokitiol)2
Marie C Barret; Mary F Mahon; Kieran C Molloy; Jonathan W Steed; Philip Wright; Inorganic Chemistry 40 (2001) 4384–4388; doi:10.1021/ic0100368

data_4320050
_publ_section_title
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 Synthesis and Structural Characterization of Tin(II) and Zinc(II)
 Derivatives of Cyclic \a-Hydroxyketones, Including the Structures of
 Sn(maltol)2, Sn(tropolone)2, Zn(tropolone)2, and Zn(hinokitiol)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4384
_journal_page_last               4388
_journal_paper_doi               10.1021/ic0100368
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C14 H10 O4 Zn'
_chemical_formula_weight         307.59
_chemical_name_systematic
;

  ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3438(6)
_cell_length_b                   20.504(2)
_cell_length_c                   9.3910(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1207.0(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0110
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2449
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    2.040
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             624
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0007(12)
_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_all   0.837
_refine_ls_goodness_of_fit_obs   0.874
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.843
_refine_ls_restrained_S_obs      0.874
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_obs          0.0308
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+0.3509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0843
_refine_ls_wR_factor_obs         0.0791
_reflns_number_observed          1767
_reflns_number_total             2126
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0100368_1.cif
_cod_data_source_block           molloy_compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+0.3509P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+0.3509P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320050