#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003365.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_2003365
loop_
_publ_author_name
'Guo, N.'
'Lin, Y.-H.'
'Xi, S.-Q.'
_publ_section_title
;
 Bis(n-heptylammonium) Tetrachlorozincate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              617
_journal_page_last               619
_journal_paper_doi               10.1107/S0108270194009248
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synthesis
_chemical_formula_sum            'C14 H36 Cl4 N2 Zn'
_chemical_formula_weight         439.64
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2bc 2a'
_symmetry_space_group_name_H-M   'P 21 n b'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.447(1)
_cell_length_b                   10.387(2)
_cell_length_c                   30.082(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      1.5
_cell_volume                     2326.9(9)
_diffrn_measurement_device       'Nicolet R3m/E'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2451
_diffrn_reflns_theta_max         17.5
_diffrn_standards_decay_%        <+-2
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   'empirical (Sheldrick, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      1.23
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.23
_refine_ls_goodness_of_fit_obs   1.181
_refine_ls_number_parameters     190
_refine_ls_number_reflns         503
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.088
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.00026F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          503
_reflns_number_total             1304
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1079.cif
_cod_data_source_block           mu1079a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.00026F^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) +
0.00026F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P -2bc 21'
_cod_database_code               2003365
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,-y,-z
1/2+x,1/2-y,1/2+z
x,1/2+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 0.0207(10) -0.2290(2) 0.5225(1) 0.091(1)
Cl(1) -0.0071(15) -0.2488(5) 0.4481(2) 0.132(3)
Cl(2) 0.2712(8) -0.3261(6) 0.5478(2) 0.114(2)
Cl(3) -0.2192(10) -0.3371(6) 0.5508 0.133(2)
Cl(4) 0.026(2) -0.0206(5) 0.5416(2) 0.129(2)
N(1) 0.017(4) -0.6141(14) 0.5429(5) 0.179(3)
C(11) -0.048(4) -0.684(3) 0.5795(9) 0.253(3)
C(12) -0.005(4) -0.663(2) 0.6195(7) 0.217(3)
C(13) -0.024(3) -0.738(2) 0.6604(7) 0.190(3)
C(14) 0.057(3) -0.708(2) 0.7016(7) 0.190(3)
C(15) -0.026(3) -0.754(2) 0.7419(9) 0.187(3)
C(16) 0.066(3) -0.708(3) 0.7823(8) 0.221(3)
C(17) 0.057(4) -0.763(2) 0.8257(7) 0.211(3)
N(2) 0.009(3) 0.4784(15) 0.3401(7) 0.316(3)
C(21) 0.095(3) 0.504(3) 0.2966(9) 0.474(3)
C(22) -0.037(3) 0.506(2) 0.2640(8) 0.162(3)
C(23) -0.029(3) 0.479(3) 0.2139(7) 0.221(3)
C(24) 0.063(4) 0.524(3) 0.1765(11) 0.308(3)
C(25) -0.036(3) 0.525(2) 0.1342(7) 0.174(3)
C(26) 0.091(3) 0.568(2) 0.1012(10) 0.215(3)
C(27) 0.011(4) 0.5675(15) 0.0600(5) 0.104(3)
H(1a) -.0409 -.6630 .5187 .050
H(1b) .1368 -.5956 .5342 .050
H(1c) -.0490 -.5288 .5425 .050
H(11a) .0581 -.7290 .5747 .080
H(11b) -.1473 -.6965 .5765 .080
H(12a) .1618 -.6475 .6220 .080
H(12b) -.0409 -.6070 .6235 .080
H(13a) .0466 -.8042 .6568 .080
H(13b) -.1505 -.7525 .6608 .080
H(14a) .1720 -.6840 .6984 .080
H(14b) -.0852 -.6682 .7058 .080
H(15a) -.1323 -.7984 .7455 .080
H(15b) .0767 -.8013 .7395 .080
H(16a) .1961 -.6939 .7811 .080
H(16b) -.0102 -.6655 .7845 .080
H(17a) .0741 -.6911 .8450 .080
H(17b) .1411 -.8245 .8271 .080
H(17c) -.0653 -.7962 .8305 .080
H(2a) .1027 .4764 .3678 .050
H(2b) -.0413 .4000 .3404 .050
H(2c) -.0503 .5493 .3465 .050
H(21a) .1783 .4125 .2956 .080
H(21b) .1632 .5618 .3023 .080
H(22a) -.1176 .4413 .2759 .080
H(22b) -.0791 .5861 .2688 .080
H(23a) -.1493 .4800 .2104 .080
H(23b) .0290 .3923 .2184 .080
H(24a) .0737 .6040 .1858 .080
H(24b) .1625 .4701 .1766 .080
H(25a) -.1356 .5745 .1381 .080
H(25b) -.0522 .4380 .1298 .080
H(26a) .1963 .5209 .1038 .080
H(26b) .1078 .6563 .1110 .080
H(27a) .0983 .6043 .0421 .080
H(27b) -.0989 .6142 .0600 .080
H(27c) -.0104 .4788 .0528 .080
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
Cl(1) Zn Cl(2) 111.7(4) yes
Cl(2) Zn Cl(3) 107.7(2) yes
Cl(2) Zn Cl(4) 109.3(5) yes
N(1) C(11) C(12) 125(2) yes
C(12) C(13) C(14) 125(2) yes
C(14) C(15) C(16) 113(2) yes
N(2) C(21) C(22) 109(2) yes
C(22) C(23) C(24) 138(2) yes
C(24) C(25) C(26) 106(2) yes
Cl(1) Zn Cl(3) 104.7(4) yes
Cl(1) Zn Cl(4) 110.1(2) yes
Cl(3) Zn Cl(4) 113.3(5) yes
C(11) C(12) C(13) 133(2) yes
C(13) C(14) C(15) 119(2) yes
C(15) C(16) C(17) 127(2) yes
C(21) C(22) C(23) 132(2) yes
C(23) C(24) C(25) 117(2) yes
C(25) C(26) C(27) 110(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn Cl(1) 2.258(5) yes
Zn Cl(3) 2.275(9) yes
N(1) C(11) 1.40(3) yes
C(12) C(13) 1.48(3) yes
C(14) C(15) 1.44(3) yes
C(16) C(17) 1.43(3) yes
C(21) C(22) 1.39(3) yes
C(23) C(24) 1.40(4) yes
C(25) C(26) 1.44(3) yes
Zn Cl(2) 2.252(9) yes
Zn Cl(4) 2.240(5) yes
C(11) C(12) 1.28(4) yes
C(13) C(14) 1.41(3) yes
C(15) C(16) 1.48(4) yes
N(2) C(21) 1.48(3) yes
C(22) C(23) 1.54(3) yes
C(24) C(25) 1.47(4) yes
C(26) C(27) 1.37(3) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
N(1) C(11) C(12) C(13) -165(3) yes
C(11) C(12) C(13) C(14) 170(3) yes
C(12) C(13) C(14) C(15) 155(2) yes
C(13) C(14) C(15) C(16) -176(2) yes
C(14) C(15) C(16) C(17) -159(3) yes
N(2) C(21) C(22) C(23) -154(3) yes
C(21) C(22) C(23) C(24) -57(5) yes
C(22) C(23) C(24) C(25) -146(3) yes
C(23) C(24) C(25) C(26) -177(3) yes
C(24) C(25) C(26) C(27) 178(2) yes
