#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:33:06 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704846.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7704846
loop_
_publ_author_name
'Hsieh, Jui'
'Chen, Ju-Ying'
'Li, Han-Ying'
'Liu, Hsin-Kuan'
'Tu, Hsiung-Lin'
'Wang, Chih-Min'
_publ_section_title
;
 A thio-functionalized zinc phosphite with a large-channel framework and
 enhanced removal ability of mercury ion from aqueous solutions.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11085
_journal_page_last               11089
_journal_paper_doi               10.1039/d0dt02270e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C6 H4 N0 O10 P2 S Zn2'
_chemical_formula_weight         460.83
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-03-16 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.5786(9)
_cell_length_b                   29.0287(13)
_cell_length_c                   9.9053(4)
_cell_measurement_reflns_used    6504
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.35
_cell_volume                     5629.6(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega scan'
_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  0.1147
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            103541
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.914
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         6504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0625P)²+8.2703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                4879
_reflns_number_total             6504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt02270e2.cif
_cod_data_source_block           NTOU-2S
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704846.cif.
;
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               7704846
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.03701(7) 0.48414(4) 0.30537(12) 0.0515(3) Uani 1 1 d . . .
Zn1 Zn 0.07183(3) 0.313179(14) 0.21638(4) 0.03511(14) Uani 1 1 d . . .
Zn2 Zn 0.15619(2) 0.144054(15) 0.37053(4) 0.03283(13) Uani 1 1 d . . .
P1 P 0.09507(6) 0.23871(3) 0.43276(10) 0.0363(2) Uani 1 1 d . . .
H1 H 0.1588 0.2490 0.4342 0.050 Uiso 1 1 d . . .
P2 P 0.22694(6) 0.33226(3) 0.16022(10) 0.0348(2) Uani 1 1 d . . .
H2 H 0.2370 0.2883 0.1631 0.050 Uiso 1 1 d . . .
O1 O 0.0777(2) 0.23334(11) 0.5783(3) 0.0697(12) Uani 1 1 d . . .
O2 O 0.09154(16) 0.19472(10) 0.3513(3) 0.0458(7) Uani 1 1 d . . .
O3 O 0.05084(16) 0.27698(10) 0.3742(3) 0.0452(7) Uani 1 1 d . . .
O4 O 0.16233(17) 0.34135(11) 0.2384(3) 0.0520(8) Uani 1 1 d . . .
O5 O 0.28553(17) 0.36112(11) 0.2111(3) 0.0493(8) Uani 1 1 d . . .
O6 O 0.21979(16) 0.33857(12) 0.0114(3) 0.0506(8) Uani 1 1 d . . .
O7 O 0.0222(2) 0.39195(12) 0.3772(4) 0.0642(10) Uani 1 1 d . . .
O8 O 0.0070(2) 0.36091(10) 0.1735(4) 0.0607(9) Uani 1 1 d . . .
O9 O -0.07693(19) 0.58386(12) 0.3009(4) 0.0616(9) Uani 1 1 d . . .
O10 O -0.12256(18) 0.58269(10) 0.0941(3) 0.0532(8) Uani 1 1 d . . .
C1 C 0.0017(2) 0.39347(15) 0.2586(5) 0.0500(11) Uani 1 1 d . . .
C2 C -0.0303(2) 0.43591(14) 0.2056(4) 0.0445(10) Uani 1 1 d . . .
C3 C -0.0553(3) 0.44372(15) 0.0796(5) 0.0539(12) Uani 1 1 d . . .
H3A H -0.0564 0.4216 0.0118 0.065 Uiso 1 1 calc R . .
C4 C -0.0793(3) 0.48893(16) 0.0633(5) 0.0558(13) Uani 1 1 d . . .
H4A H -0.0978 0.5000 -0.0169 0.067 Uiso 1 1 calc R . .
C5 C -0.0729(2) 0.51474(14) 0.1765(5) 0.0419(10) Uani 1 1 d . . .
C6 C -0.0910(2) 0.56423(15) 0.1950(5) 0.0463(10) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 S1 C2 91.5(2) . . ?
O1 Zn1 O8 112.75(16) 7_565 . ?
O1 Zn1 O3 101.91(13) 7_565 . ?
O8 Zn1 O3 115.48(15) . . ?
O1 Zn1 O4 108.52(16) 7_565 . ?
O8 Zn1 O4 108.63(15) . . ?
O3 Zn1 O4 109.23(14) . . ?
O10 Zn2 O6 109.19(15) 3_545 7_566 ?
O10 Zn2 O2 119.48(14) 3_545 . ?
O6 Zn2 O2 106.93(13) 7_566 . ?
O10 Zn2 O5 105.96(13) 3_545 2 ?
O6 Zn2 O5 103.12(13) 7_566 2 ?
O2 Zn2 O5 110.98(14) . 2 ?
O1 P1 O2 114.68(19) . . ?
O1 P1 O3 108.34(18) . . ?
O2 P1 O3 112.75(17) . . ?
O1 P1 H1 103.7 . . ?
O2 P1 H1 104.3 . . ?
O3 P1 H1 112.8 . . ?
O6 P2 O4 114.05(19) . . ?
O6 P2 O5 109.48(18) . . ?
O4 P2 O5 111.71(18) . . ?
O6 P2 H2 99.1 . . ?
O4 P2 H2 106.8 . . ?
O5 P2 H2 115.2 . . ?
P1 O1 Zn1 140.8(2) . 7_566 ?
P1 O2 Zn2 123.72(18) . . ?
P1 O3 Zn1 125.80(18) . . ?
P2 O4 Zn1 128.88(19) . . ?
P2 O5 Zn2 132.21(18) . 2 ?
P2 O6 Zn2 143.5(2) . 7_565 ?
C1 O8 Zn1 116.2(3) . . ?
C6 O10 Zn2 113.9(3) . 3 ?
O7 C1 O8 125.1(4) . . ?
O7 C1 C2 120.1(4) . . ?
O8 C1 C2 114.8(4) . . ?
C3 C2 C1 128.1(4) . . ?
C3 C2 S1 111.3(3) . . ?
C1 C2 S1 120.5(3) . . ?
C2 C3 C4 112.5(4) . . ?
C2 C3 H3A 123.8 . . ?
C4 C3 H3A 123.8 . . ?
C5 C4 C3 113.0(4) . . ?
C5 C4 H4A 123.5 . . ?
C3 C4 H4A 123.5 . . ?
C4 C5 C6 127.8(4) . . ?
C4 C5 S1 111.7(3) . . ?
C6 C5 S1 120.5(3) . . ?
O9 C6 O10 125.3(4) . . ?
O9 C6 C5 120.0(4) . . ?
O10 C6 C5 114.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C5 1.706(4) . ?
S1 C2 1.719(4) . ?
Zn1 O1 1.926(3) 7_565 ?
Zn1 O8 1.927(3) . ?
Zn1 O3 1.928(3) . ?
Zn1 O4 1.964(3) . ?
Zn2 O10 1.931(3) 3_545 ?
Zn2 O6 1.937(3) 7_566 ?
Zn2 O2 1.950(3) . ?
Zn2 O5 1.954(3) 2 ?
P1 O1 1.490(3) . ?
P1 O2 1.512(3) . ?
P1 O3 1.523(3) . ?
P1 H1 1.2831 . ?
P2 O6 1.492(3) . ?
P2 O4 1.507(3) . ?
P2 O5 1.507(3) . ?
P2 H2 1.2916 . ?
O1 Zn1 1.926(3) 7_566 ?
O5 Zn2 1.954(3) 2 ?
O6 Zn2 1.937(3) 7_565 ?
O7 C1 1.243(6) . ?
O8 C1 1.271(6) . ?
O9 C6 1.225(5) . ?
O10 C6 1.291(6) . ?
O10 Zn2 1.931(3) 3 ?
C1 C2 1.478(6) . ?
C2 C3 1.360(6) . ?
C3 C4 1.403(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.354(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.491(6) . ?
