#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/14/2001453.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001453
loop_
_publ_author_name
'Potočňák, I.'
'Dunaj-Jurčo, M.'
'Černák, J.'
_publ_section_title
;
 Structure of diaquabis(4-chlorobenzoato)zinc(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1496
_journal_page_last               1498
_journal_paper_doi               10.1107/S0108270193001398
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H12 Cl2 O6 Zn'
_chemical_formula_weight         412.5
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 106.29(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.119(9)
_cell_length_b                   4.989(2)
_cell_length_c                   11.910(7)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      6.7
_cell_measurement_theta_min      4.6
_cell_volume                     1489.7(12)
_diffrn_measurement_device       'Syntex P2₁'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3675
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <6
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.018
_exptl_absorpt_correction_T_max  1.001
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      1.7920(10)
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.26
_refine_ls_goodness_of_fit_obs   0.363
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     123
_refine_ls_number_reflns         745
_refine_ls_R_factor_obs          0.0400
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.011101F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0409
_reflns_number_observed          745
_reflns_number_total             1730
_reflns_observed_criterion       I~o~>3\s(I~o~)
_cod_data_source_file            ka1020.cif
_cod_data_source_block           ka1020a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.011101F^2^]' 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^(F) +
0.011101F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1490(7)
_cod_original_sg_symbol_Hall     '-C 2yc'
_cod_original_sg_symbol_H-M      'C 1 2/c 1'
_cod_original_formula_sum        'C14 H12 Cl2 O6 Zn1'
_cod_database_code               2001453
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y,1/2+z
-x,+y,-1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn .0 .5795(2) .2500 .334(4)
Cl -.22360(10) 1.6824(4) -.1457(2) .594(8)
O1 .0297(2) .3006(9) .1688(4) .402(19)
O2 -.0602(2) .8394(8) .2088(4) .331(15)
O3 -.0381(2) .7520(8) .0509(4) .376(17)
C1 -.0665(3) .8759(10) .1013(5) .29(2)
C2 -.1058(2) 1.0735(12) .0407(5) .26(2)
C3 -.1447(3) 1.1652(13) .0891(6) .36(2)
C4 -.1807(3) 1.3495(15) .0326(7) .46(3)
C5 -.1784(3) 1.4471(12) -.0725(6) .38(3)
C6 -.1403(3) 1.3596(13) -.1228(6) .39(3)
C7 -.1042(3) 1.1744(13) -.0640(6) .39(3)
H11 .032(3) .291(13) .102(6) ?
H12 .043(2) .156(14) .209(5) ?
H13 -.147(3) 1.106(13) .157(6) ?
H14 -.211(3) 1.402(13) .068(6) ?
H16 -.139(3) 1.431(13) -.202(5) ?
H17 -.077(3) 1.098(15) -.103(6) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 Zn O2 136.9(2) yes
Zn O2 C1 102.4(4) yes
O3 C1 C2 122.0(6) yes
O2 C1 C2 118.3(5) yes
O2 C1 O3 119.7(6) yes
C1 C2 C7 120.4(6) no
C1 C2 C3 121.0(6) no
C3 C2 C7 118.5(6) no
C2 C3 C4 120.6(7) no
C3 C4 C5 119.8(8) no
Cl C5 C4 120.7(6) no
C4 C5 C6 120.9(7) no
Cl C5 C6 118.4(5) no
C5 C6 C7 118.3(7) no
C2 C7 C6 121.9(7) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn O1 1.973(5) yes
Zn O2 1.991(5) yes
O2 C1 1.258(8) yes
O3 C1 1.242(9) yes
C1 C2 1.460(8) yes
C2 C3 1.379(10) no
C2 C7 1.356(10) no
C3 C4 1.352(10) no
C4 C5 1.360(11) no
C5 C6 1.369(12) no
C6 C7 1.365(9) no
Cl C5 1.719(7) yes
O1 H11 .81(8) no
O1 H12 .89(7) no
C3 H13 .88(7) no
C4 H14 1.02(8) no
C6 H16 1.02(7) no
C7 H17 1.02(8) no
