#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:42:37 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/06/7700622.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_7700622
loop_
_publ_author_name
'Chen, Chuan'
'Hsieh, Chia-Fang'
'Lin, Hsiu-Mei'
'Hsu, Ying-Feng'
'Yang, Jye-Shane'
'Wang, Chih-Min'
_publ_section_title
;
 A dual fluorescent/phosphorescent zincophosphite with interesting water
 adsorption and structural transformation properties.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14294
_journal_page_last               14298
_journal_paper_doi               10.1039/c9dt02288k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'H12 O11 P2 Zn2'
_chemical_formula_weight         380.78
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-04-29 deposited with the CCDC.    2019-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                88.590(3)
_cell_angle_beta                 89.272(3)
_cell_angle_gamma                87.134(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5523(8)
_cell_length_b                   7.6679(8)
_cell_length_c                   9.4468(10)
_cell_measurement_reflns_used    2494
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.22
_cell_volume                     546.18(10)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1351
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14213
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    4.726
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.078
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0536
_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)+(0.1012P)²+1.6718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                2002
_reflns_number_total             2494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt02288k2.cif
_cod_data_source_block           NTOU-6b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700621--7700622.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7700622
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zn1 Zn 0.0000 0.0000 0.0000 0.0209(3) Uani 1 2 d S
Zn2 Zn 0.00121(9) -0.50152(9) 0.25013(7) 0.0189(2) Uani 1 1 d .
Zn3 Zn 0.5000 -0.5000 0.5000 0.0221(3) Uani 1 2 d S
P1 P 0.2268(2) -0.3864(2) -0.01346(16) 0.0168(3) Uani 1 1 d .
H1 H 0.3993 -0.3219 -0.0300 0.050 Uiso 1 1 d .
P2 P 0.1308(2) -0.72165(19) 0.49094(16) 0.0168(3) Uiso 1 1 d .
H2 H 0.2869 -0.7856 0.4733 0.050 Uiso 1 1 d .
O1 O 0.0956(8) -0.2370(6) -0.0455(6) 0.0359(12) Uani 1 1 d .
O2 O 0.2109(6) -0.5261(6) -0.1270(4) 0.0202(9) Uani 1 1 d .
O3 O 0.2133(6) -0.4643(6) 0.1351(4) 0.0232(10) Uani 1 1 d .
O4 O -0.0023(6) -0.7178(6) 0.3680(4) 0.0202(9) Uani 1 1 d .
O5 O 0.0391(7) -0.7068(6) 0.6352(4) 0.0256(10) Uani 1 1 d .
O6 O 0.2624(6) -0.5856(7) 0.4620(5) 0.0315(11) Uani 1 1 d .
OW1 O 0.5136(8) -0.0060(8) -0.2417(8) 0.0544(18) Uani 1 1 d .
H3 H 0.5156 0.1212 -0.2614 0.050 Uiso 1 1 d .
H4 H 0.6465 -0.0136 -0.2384 0.050 Uiso 1 1 d .
OW2 O 0.0822(7) -0.0200(6) 0.2132(5) 0.0308(11) Uani 1 1 d .
OW3 O 0.2513(7) 0.1147(7) -0.0404(6) 0.0390(13) Uani 1 1 d .
H7 H 0.3620 0.0709 -0.0779 0.050 Uiso 1 1 d .
H8 H 0.2998 0.1537 -0.1109 0.050 Uiso 1 1 d .
OW4 O 0.4975(6) -0.3800(7) 0.2944(5) 0.0290(11) Uani 1 1 d .
H9 H 0.5979 -0.4271 0.2379 0.050 Uiso 1 1 d .
H10 H 0.3862 -0.4063 0.2520 0.050 Uiso 1 1 d .
OW5 O 0.3732(7) -0.2623(8) 0.5749(7) 0.0430(14) Uani 1 1 d .
H11 H 0.4094 -0.2002 0.6418 0.050 Uiso 1 1 d .
H12 H 0.2505 -0.2353 0.6005 0.050 Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
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
O1 Zn1 O1 180.0(3) 2 .
O1 Zn1 OW2 86.2(2) 2 .
O1 Zn1 OW2 93.8(2) . .
O1 Zn1 OW2 93.8(2) 2 2
O1 Zn1 OW2 86.2(2) . 2
OW2 Zn1 OW2 180.0 . 2
O1 Zn1 OW3 87.2(2) 2 .
O1 Zn1 OW3 92.8(2) . .
OW2 Zn1 OW3 85.2(2) . .
OW2 Zn1 OW3 94.8(2) 2 .
O1 Zn1 OW3 92.8(2) 2 2
O1 Zn1 OW3 87.2(2) . 2
OW2 Zn1 OW3 94.8(2) . 2
OW2 Zn1 OW3 85.2(2) 2 2
OW3 Zn1 OW3 180.0 . 2
O3 Zn2 O5 106.6(2) . 2_546
O3 Zn2 O4 117.54(19) . .
O5 Zn2 O4 111.44(18) 2_546 .
O3 Zn2 O2 108.94(18) . 2_545
O5 Zn2 O2 99.18(19) 2_546 2_545
O4 Zn2 O2 111.48(18) . 2_545
O6 Zn3 O6 179.999(1) . 2_646
O6 Zn3 OW4 91.54(19) . 2_646
O6 Zn3 OW4 88.46(19) 2_646 2_646
O6 Zn3 OW4 88.45(19) . .
O6 Zn3 OW4 91.55(19) 2_646 .
OW4 Zn3 OW4 180.0 2_646 .
O6 Zn3 OW5 91.3(2) . 2_646
O6 Zn3 OW5 88.7(2) 2_646 2_646
OW4 Zn3 OW5 87.1(2) 2_646 2_646
OW4 Zn3 OW5 92.9(2) . 2_646
O6 Zn3 OW5 88.7(2) . .
O6 Zn3 OW5 91.3(2) 2_646 .
OW4 Zn3 OW5 92.9(2) 2_646 .
OW4 Zn3 OW5 87.1(2) . .
OW5 Zn3 OW5 180.000(1) 2_646 .
O1 P1 O3 114.8(3) . .
O1 P1 O2 108.7(3) . .
O3 P1 O2 111.7(3) . .
O1 P1 H1 107.4 . .
O3 P1 H1 107.5 . .
O2 P1 H1 106.4 . .
O6 P2 O5 113.8(3) . .
O6 P2 O4 108.8(3) . .
O5 P2 O4 112.4(3) . .
O6 P2 H2 67.1 . .
O5 P2 H2 123.7 . .
O4 P2 H2 120.2 . .
P1 O1 Zn1 148.3(4) . .
P1 O2 Zn2 116.0(2) . 2_545
P1 O3 Zn2 128.7(3) . .
P2 O4 Zn2 113.1(2) . .
P2 O5 Zn2 128.3(3) . 2_546
P2 O6 Zn3 147.5(3) . .
H3 OW1 H4 90.0 . .
Zn1 OW3 H7 133.5 . .
Zn1 OW3 H8 134.1 . .
H7 OW3 H8 55.2 . .
Zn3 OW4 H9 109.9 . .
Zn3 OW4 H10 106.7 . .
H9 OW4 H10 110.6 . .
Zn3 OW5 H11 126.2 . .
Zn3 OW5 H12 130.3 . .
H11 OW5 H12 91.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.977(5) 2
Zn1 O1 1.977(5) .
Zn1 OW2 2.115(5) .
Zn1 OW2 2.115(5) 2
Zn1 OW3 2.157(5) .
Zn1 OW3 2.157(5) 2
Zn2 O3 1.953(4) .
Zn2 O5 1.961(4) 2_546
Zn2 O4 1.976(4) .
Zn2 O2 1.991(4) 2_545
Zn3 O6 1.981(4) .
Zn3 O6 1.981(4) 2_646
Zn3 OW4 2.128(5) 2_646
Zn3 OW4 2.128(5) .
Zn3 OW5 2.148(5) 2_646
Zn3 OW5 2.148(5) .
P1 O1 1.504(5) .
P1 O3 1.516(4) .
P1 O2 1.544(4) .
P1 H1 1.4216 .
P2 O6 1.495(5) .
P2 O5 1.525(5) .
P2 O4 1.545(4) .
P2 H2 1.2645 .
O2 Zn2 1.991(4) 2_545
O5 Zn2 1.961(4) 2_546
OW1 H3 0.9893 .
OW1 H4 1.0032 .
OW3 H7 0.9524 .
OW3 H8 0.8138 .
OW4 H9 0.9811 .
OW4 H10 0.9680 .
OW5 H11 0.8558 .
OW5 H12 0.9680 .
