#------------------------------------------------------------------------------
#$Date: 2019-10-28 17:13:19 +0100 (lun 28 de oct de 2019) $
#$Revision: 220234 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/51/4515120.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_4515120
loop_
_publ_author_name
'Wu, Bowei'
'Wong, Y. T. Angel'
'Lucier, Bryan E. G.'
'Boyle, Paul D.'
'Huang, Yining'
_publ_section_title
;
 Exploring Host-Guest Interactions in the
 α-Zn₃(HCOO)₆ Metal-Organic Framework.
;
_journal_issue                   2
_journal_name_full               'ACS omega'
_journal_page_first              4000
_journal_page_last               4011
_journal_paper_doi               10.1021/acsomega.8b03623
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C6.25 H6 O12.5 Zn3'
_chemical_formula_weight         477.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.297(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3261(15)
_cell_length_b                   9.8210(14)
_cell_length_c                   14.4412(19)
_cell_measurement_reflns_used    9044
_cell_measurement_temperature    120
_cell_measurement_theta_max      67.59
_cell_measurement_theta_min      3.06
_cell_volume                     1605.9(4)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2014
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5024
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.585
_diffrn_reflns_theta_max         67.585
_diffrn_reflns_theta_min         5.964
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.787
_exptl_absorpt_correction_T_max  0.466764
_exptl_absorpt_correction_T_min  0.190615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_description       prism
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.657
_exptl_crystal_size_mid          0.617
_exptl_crystal_size_min          0.177
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5024
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.223
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0507P)²+2.3833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.0992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4992
_reflns_number_total             5024
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao8b03623_si_002.cif
_cod_data_source_block           n17100
_cod_original_formula_sum        'C6.25 H6 O12.50 Zn3'
_cod_database_code               4515120
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.115
_shelx_estimated_absorpt_t_max   0.427
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.24331(4) 0.07756(5) 0.36832(3) 0.00978(16) Uani 1 1 d . . .
Zn2 Zn 0.24050(4) 0.39126(5) 0.31300(3) 0.01070(16) Uani 1 1 d . . .
Zn3 Zn 0.5000 0.0000 0.5000 0.01207(19) Uani 1 2 d S . P
Zn4 Zn 0.0000 0.0000 0.5000 0.01229(19) Uani 1 2 d S . P
O1 O 0.3157(2) -0.0274(3) 0.47692(18) 0.0137(6) Uani 1 1 d . . .
C1 C 0.2572(4) -0.1057(4) 0.5306(3) 0.0139(8) Uani 1 1 d . . .
H1 H 0.300(4) -0.158(4) 0.569(3) 0.004(9) Uiso 1 1 d . . .
O2 O 0.1496(2) -0.1141(3) 0.5339(2) 0.0171(6) Uani 1 1 d . . .
O3 O 0.1025(2) 0.1551(3) 0.43955(18) 0.0124(5) Uani 1 1 d . . .
C2 C 0.0706(4) 0.2786(4) 0.4488(3) 0.0157(8) Uani 1 1 d . . .
H2 H 0.003(4) 0.292(5) 0.491(3) 0.006(10) Uiso 1 1 d . . .
O4 O 0.1118(2) 0.3792(3) 0.40880(19) 0.0163(6) Uani 1 1 d . . .
O5 O 0.1919(2) 0.1994(3) 0.25419(18) 0.0120(5) Uani 1 1 d . . .
C3 C 0.1699(3) 0.1720(4) 0.1697(3) 0.0133(8) Uani 1 1 d . . .
H3 H 0.138(4) 0.249(4) 0.136(3) 0.008(11) Uiso 1 1 d . . .
O6 O 0.1833(2) 0.0606(3) 0.13111(19) 0.0155(6) Uani 1 1 d . . .
O7 O 0.3472(2) 0.2554(3) 0.39048(19) 0.0123(6) Uani 1 1 d . . .
C4 C 0.4222(4) 0.2883(4) 0.4533(3) 0.0165(8) Uani 1 1 d . . .
H4 H 0.438(5) 0.392(7) 0.460(4) 0.045(17) Uiso 1 1 d . . .
O8 O 0.4814(2) 0.2092(3) 0.5024(2) 0.0189(6) Uani 1 1 d . . .
O9 O 0.1494(2) -0.0832(3) 0.30488(18) 0.0125(5) Uani 1 1 d . . .
C5 C 0.0458(4) -0.1294(4) 0.3133(3) 0.0157(8) Uani 1 1 d . . .
H5 H 0.017(4) -0.189(5) 0.269(3) 0.008(10) Uiso 1 1 d . . .
O10 O -0.0234(2) -0.1044(3) 0.3761(2) 0.0189(6) Uani 1 1 d . . .
O11 O 0.3700(2) -0.0069(3) 0.28039(18) 0.0122(6) Uani 1 1 d . . .
C6 C 0.4814(3) -0.0149(4) 0.2878(3) 0.0136(8) Uani 1 1 d . . .
H6 H 0.525(5) -0.040(6) 0.234(4) 0.031(14) Uiso 1 1 d . . .
O12 O 0.5411(2) 0.0035(3) 0.3596(2) 0.0192(6) Uani 1 1 d . . .
C1X C -0.255(3) -0.251(5) 0.300(2) 0.137(18) Uani 0.25 1 d D U P
O1X O -0.260(2) -0.298(4) 0.3736(19) 0.124(12) Uani 0.25 1 d D U P
O2X O -0.245(2) -0.173(3) 0.2402(17) 0.109(10) Uani 0.25 1 d D U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 O3 96.05(10) . .
O1 Zn1 O9 98.42(11) . .
O3 Zn1 O9 96.05(10) . .
O1 Zn1 O11 89.84(11) . .
O3 Zn1 O11 172.00(11) . .
O9 Zn1 O11 77.68(10) . .
O1 Zn1 O5 171.92(10) . .
O3 Zn1 O5 88.68(10) . .
O9 Zn1 O5 87.55(10) . .
O11 Zn1 O5 86.11(10) . .
O1 Zn1 O7 95.07(11) . .
O3 Zn1 O7 93.04(11) . .
O9 Zn1 O7 162.82(11) . .
O11 Zn1 O7 91.82(10) . .
O5 Zn1 O7 78.10(10) . .
O6 Zn2 O4 94.71(11) 2 .
O6 Zn2 O11 96.19(10) 2 2
O4 Zn2 O11 92.24(11) . 2
O6 Zn2 O7 94.26(11) 2 .
O4 Zn2 O7 90.75(11) . .
O11 Zn2 O7 168.86(10) 2 .
O6 Zn2 O5 169.75(11) 2 .
O4 Zn2 O5 92.10(11) . .
O11 Zn2 O5 91.19(10) 2 .
O7 Zn2 O5 77.97(10) . .
O6 Zn2 O9 88.29(11) 2 2
O4 Zn2 O9 169.44(11) . 2
O11 Zn2 O9 77.36(10) 2 2
O7 Zn2 O9 99.14(11) . 2
O5 Zn2 O9 86.39(10) . 2
O8 Zn3 O8 180.0 . 3_656
O8 Zn3 O12 88.59(11) . 3_656
O8 Zn3 O12 91.42(11) 3_656 3_656
O8 Zn3 O12 91.41(11) . .
O8 Zn3 O12 88.58(11) 3_656 .
O12 Zn3 O12 180.0 3_656 .
O8 Zn3 O1 91.62(11) . .
O8 Zn3 O1 88.38(11) 3_656 .
O12 Zn3 O1 84.87(10) 3_656 .
O12 Zn3 O1 95.13(10) . .
O8 Zn3 O1 88.38(11) . 3_656
O8 Zn3 O1 91.62(11) 3_656 3_656
O12 Zn3 O1 95.13(10) 3_656 3_656
O12 Zn3 O1 84.87(10) . 3_656
O1 Zn3 O1 180.0 . 3_656
O10 Zn4 O10 180.0 3_556 .
O10 Zn4 O2 91.39(12) 3_556 3_556
O10 Zn4 O2 88.61(12) . 3_556
O10 Zn4 O2 88.61(12) 3_556 .
O10 Zn4 O2 91.39(12) . .
O2 Zn4 O2 180.0 3_556 .
O10 Zn4 O3 86.52(10) 3_556 .
O10 Zn4 O3 93.48(10) . .
O2 Zn4 O3 88.08(10) 3_556 .
O2 Zn4 O3 91.92(10) . .
O10 Zn4 O3 93.48(10) 3_556 3_556
O10 Zn4 O3 86.52(10) . 3_556
O2 Zn4 O3 91.92(10) 3_556 3_556
O2 Zn4 O3 88.08(10) . 3_556
O3 Zn4 O3 180.0 . 3_556
C1 O1 Zn1 124.3(3) . .
C1 O1 Zn3 119.9(2) . .
Zn1 O1 Zn3 115.74(12) . .
O2 C1 O1 126.2(4) . .
O2 C1 H1 118(3) . .
O1 C1 H1 116(3) . .
C1 O2 Zn4 139.6(3) . .
C2 O3 Zn1 128.9(2) . .
C2 O3 Zn4 118.9(2) . .
Zn1 O3 Zn4 112.16(12) . .
O4 C2 O3 126.8(4) . .
O4 C2 H2 119(3) . .
O3 C2 H2 114(3) . .
C2 O4 Zn2 130.2(3) . .
C3 O5 Zn1 132.5(3) . .
C3 O5 Zn2 127.8(2) . .
Zn1 O5 Zn2 97.22(11) . .
O6 C3 O5 126.6(4) . .
O6 C3 H3 121(3) . .
O5 C3 H3 113(3) . .
C3 O6 Zn2 126.8(3) . 2_545
C4 O7 Zn2 125.8(3) . .
C4 O7 Zn1 132.5(3) . .
Zn2 O7 Zn1 97.57(12) . .
O8 C4 O7 126.4(4) . .
O8 C4 H4 118(3) . .
O7 C4 H4 115(3) . .
C4 O8 Zn3 132.0(3) . .
C5 O9 Zn1 133.4(3) . .
C5 O9 Zn2 126.2(3) . 2_545
Zn1 O9 Zn2 97.82(10) . 2_545
O10 C5 O9 127.2(4) . .
O10 C5 H5 114(3) . .
O9 C5 H5 119(3) . .
C5 O10 Zn4 131.3(3) . .
C6 O11 Zn2 127.6(2) . 2_545
C6 O11 Zn1 131.6(3) . .
Zn2 O11 Zn1 99.92(11) 2_545 .
O12 C6 O11 125.9(4) . .
O12 C6 H6 116(3) . .
O11 C6 H6 118(3) . .
C6 O12 Zn3 132.9(3) . .
O1X C1X O2X 163(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.034(3) .
Zn1 O3 2.063(3) .
Zn1 O9 2.102(3) .
Zn1 O11 2.108(3) .
Zn1 O5 2.108(3) .
Zn1 O7 2.126(3) .
Zn2 O6 2.033(3) 2
Zn2 O4 2.036(3) .
Zn2 O11 2.076(3) 2
Zn2 O7 2.105(3) .
Zn2 O5 2.134(3) .
Zn2 O9 2.147(3) 2
Zn3 O8 2.066(3) .
Zn3 O8 2.066(3) 3_656
Zn3 O12 2.090(3) 3_656
Zn3 O12 2.090(3) .
Zn3 O1 2.124(3) .
Zn3 O1 2.124(3) 3_656
Zn4 O10 2.074(3) 3_556
Zn4 O10 2.074(3) .
Zn4 O2 2.080(3) 3_556
Zn4 O2 2.080(3) .
Zn4 O3 2.116(3) .
Zn4 O3 2.116(3) 3_556
O1 C1 1.286(5) .
C1 O2 1.224(5) .
C1 H1 0.89(5) .
O3 C2 1.273(5) .
C2 O4 1.241(5) .
C2 H2 1.00(5) .
O5 C3 1.269(5) .
C3 O6 1.238(5) .
C3 H3 0.97(5) .
O6 Zn2 2.033(3) 2_545
O7 C4 1.271(5) .
C4 O8 1.238(5) .
C4 H4 1.03(6) .
O9 C5 1.267(5) .
O9 Zn2 2.147(3) 2_545
C5 O10 1.236(5) .
C5 H5 0.92(5) .
O11 C6 1.266(5) .
O11 Zn2 2.076(3) 2_545
C6 O12 1.239(5) .
C6 H6 0.96(6) .
C1X O1X 1.161(7) .
C1X O2X 1.161(7) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O8 0.97(5) 2.62(5) 3.395(5) 137(3) 4_565
C4 H4 O6 1.03(6) 2.51(6) 3.162(5) 121(4) 2
C6 H6 O4 0.96(6) 2.67(5) 3.181(5) 114(4) 2_545
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_site_symmetry_1
_geom_torsion_site_symmetry_4
Zn1 O1 C1 O2 -11.3(6) . .
Zn3 O1 C1 O2 168.1(3) . .
O1 C1 O2 Zn4 -21.9(7) . .
Zn1 O3 C2 O4 7.7(6) . .
Zn4 O3 C2 O4 -170.5(3) . .
O3 C2 O4 Zn2 1.2(6) . .
Zn1 O5 C3 O6 -6.2(6) . .
Zn2 O5 C3 O6 152.1(3) . .
O5 C3 O6 Zn2 -6.5(6) . 2_545
Zn2 O7 C4 O8 176.3(3) . .
Zn1 O7 C4 O8 24.6(6) . .
O7 C4 O8 Zn3 6.4(7) . .
Zn1 O9 C5 O10 -14.2(7) . .
Zn2 O9 C5 O10 -171.9(3) 2_545 .
O9 C5 O10 Zn4 -8.2(7) . .
Zn2 O11 C6 O12 -151.9(3) 2_545 .
Zn1 O11 C6 O12 15.1(6) . .
O11 C6 O12 Zn3 19.8(6) . .
