Poly[[(2-fluorobenzoato)lead(II)-di-μ-thiourea-<i>S</i>:<i>S</i>] 2-Fluorobenzoate Monohydrate]
Ragan, Colman; Jai-nhuknan, Jaran; Hughes, John M.; Cantrell, Joseph S.; Acta Crystallographica Section C 54 (1998) IUC9800032–; doi:10.1107/S0108270198099570

data_2007480
_publ_section_title
;
 Poly[[(2-fluorobenzoato)lead(II)-di-\m-thiourea-<i>S</i>:<i>S</i>]
 2-Fluorobenzoate Monohydrate]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800032
_journal_paper_doi               10.1107/S0108270198099570
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
'[Pb (C7 H4 F1 O2) (C1 H4 N2 S1)2] (C7 H4 F1 O2), H2 O1'
_chemical_formula_moiety
;
C9 H12 F N4 O2 Pb S2 1+ , C7 H4 F O2 1- , H2 O
;
_chemical_formula_sum            'C16 H18 F2 N4 O5 Pb S2'
_chemical_formula_weight         655.65
_chemical_name_common
;
Lead(II)bis(2-fluorobenzoato)-bis(thiourea)monohydrate
;
_chemical_name_systematic
;
(catena-(bis(\m-thiourea-S,S)-2-fluorobenzoato)-lead(II))
2-fluorobenzoate - water (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.90(2)
_cell_angle_beta                 101.60(2)
_cell_angle_gamma                91.27(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4060(10)
_cell_length_b                   12.386(2)
_cell_length_c                   12.409(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.09
_cell_measurement_theta_min      13.91
_cell_volume                     1068.8(4)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP/PDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics
;
XPMA and ZORTEP (Zsolnai & Huttner, 1994), and ORTEPIII (Burnett & Johnson,
1996)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_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  0.015
_diffrn_reflns_av_sigmaI/netI    0.032
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4660
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        -0.7
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.141
_exptl_absorpt_correction_T_max  0.142
_exptl_absorpt_correction_T_min  0.073
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_meas      2.04
_exptl_crystal_density_method    'flotation in CHBr~3~/CHCl~3~'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.304
_refine_diff_density_min         -1.633
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.997
_refine_ls_goodness_of_fit_obs   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_restrained_S_obs      1.002
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_obs          .035
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0373P)^2^+3.0856P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.080
_refine_ls_wR_factor_obs         .076
_reflns_number_observed          4044
_reflns_number_total             4450
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            qc0003.cif
_cod_data_source_block           qc0003
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (23 times).

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0373P)^2^+3.0856P] 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^)+(0.0373P)^2^+3.0856P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1068.8(3)
_cod_database_code               2007480