#------------------------------------------------------------------------------
#$Date: 2019-11-05 11:54:48 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223319 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/16/7701608.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_7701608
loop_
_publ_author_name
'Zhao, Ming-Yu'
'Zhu, Jian-Nan'
'Li, Peng'
'Li, Wei'
'Cai, Ting'
'Cheng, Fang-Fang'
'Xiong, Wei-Wei'
_publ_section_title
;
 Structural variation of transition metal-organic frameworks using deep
 eutectic solvents with different hydrogen bond donors.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10199
_journal_page_last               10209
_journal_paper_doi               10.1039/c9dt01050e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C9 H9 N2 O6 Zn-, (H4 N)+, H2O'
_chemical_formula_sum            'C9 H11 N3 O7 Zn'
_chemical_formula_weight         338.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-04-28 deposited with the CCDC.	2019-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1186(5)
_cell_length_b                   19.0860(10)
_cell_length_c                   6.9839(5)
_cell_measurement_reflns_used    2157
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0380
_cell_measurement_theta_min      3.6020
_cell_volume                     1348.76(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2010'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5264
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.121
_diffrn_reflns_theta_min         3.615
_exptl_absorpt_coefficient_mu    1.856
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         970
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0472P)²+2.5034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                888
_reflns_number_total             970
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01050e2.cif
_cod_data_source_block           compound-1
_cod_database_code               7701608
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.000000 -0.05467(3) 0.750000 0.0260(2) Uani 1 4 d S T P
C1 C -0.500000 0.2129(3) 0.750000 0.0351(12) Uani 1 4 d S T P
C2 C -0.500000 -0.0121(2) 0.750000 0.0231(9) Uani 1 4 d S T P
C3 C -0.3810(3) 0.02335(16) 0.750000 0.0244(6) Uani 1 2 d S T P
C4 C -0.3816(3) 0.09649(17) 0.750000 0.0285(7) Uani 1 2 d S T P
C5 C -0.500000 0.1334(2) 0.750000 0.0287(10) Uani 1 4 d S T P
C6 C -0.2541(3) -0.01716(17) 0.750000 0.0273(7) Uani 1 2 d S T P
O1 O -0.1463(2) 0.01699(12) 0.750000 0.0306(5) Uani 1 2 d S T P
O2 O -0.2571(3) -0.08206(13) 0.750000 0.0493(8) Uani 1 2 d S T P
O3 O -0.4058(4) 0.24299(17) 0.6677(6) 0.0483(11) Uani 0.5 1 d . . P
N1 N 0.000000 -0.1154(2) 0.5169(5) 0.0380(8) Uani 1 2 d S T P
N2 N -0.3584(4) 0.2153(2) 0.250000 0.100(2) Uani 0.5 2 d S T P
O4 O -0.3584(4) 0.2153(2) 0.250000 0.100(2) Uani 0.5 2 d DS T P
H2 H -0.500000 -0.061(4) 0.750000 0.07(2) Uiso 1 4 d S . P
H4 H -0.306(4) 0.124(2) 0.750000 0.035(10) Uiso 1 2 d S . P
H4A H -0.275(3) 0.234(3) 0.250000 0.11(2) Uiso 1 2 d DS . P
H1A H 0.000000 -0.152(3) 0.548(8) 0.054(16) Uiso 1 2 d S . P
H1B H -0.056(4) -0.106(2) 0.436(6) 0.102(17) 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
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'
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
N1 Zn1 N1 109.1(2) . 10_557
N1 Zn1 O1 113.18(8) . 3_556
N1 Zn1 O1 113.18(8) 10_557 3_556
N1 Zn1 O1 113.18(8) . .
N1 Zn1 O1 113.18(8) 10_557 .
O1 Zn1 O1 94.55(13) 3_556 .
O3 C1 O3 54.7(4) . 10_557
O3 C1 O3 99.1(4) . 12_455
O3 C1 O3 125.4(5) 10_557 12_455
O3 C1 O3 125.4(5) . 3_456
O3 C1 O3 99.1(4) 10_557 3_456
O3 C1 O3 54.7(4) 12_455 3_456
O3 C1 C5 117.3(3) . .
O3 C1 C5 117.3(3) 10_557 .
O3 C1 C5 117.3(3) 12_455 .
O3 C1 C5 117.3(3) 3_456 .
C3 C2 C3 121.3(4) . 3_456
C2 C3 C4 119.2(3) . .
C2 C3 C6 119.6(3) . .
C4 C3 C6 121.3(3) . .
C5 C4 C3 120.7(3) . .
C4 C5 C4 119.1(4) 3_456 .
C4 C5 C1 120.5(2) 3_456 .
C4 C5 C1 120.5(2) . .
O2 C6 O1 122.3(3) . .
O2 C6 C3 119.6(3) . .
O1 C6 C3 118.1(3) . .
C6 O1 Zn1 106.40(19) . .
O3 O3 C1 62.7(2) 10_557 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.999(3) .
Zn1 N1 1.999(3) 10_557
Zn1 O1 2.016(2) 3_556
Zn1 O1 2.016(2) .
C1 O3 1.253(4) .
C1 O3 1.253(4) 10_557
C1 O3 1.253(4) 12_455
C1 O3 1.253(4) 3_456
C1 C5 1.516(6) .
C2 C3 1.381(4) .
C2 C3 1.381(4) 3_456
C3 C4 1.396(4) .
C3 C6 1.499(4) .
C4 C5 1.391(4) .
C6 O2 1.239(4) .
C6 O1 1.270(4) .
O3 O3 1.150(9) 10_557
