#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:50:13 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230279 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/68/7056897.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_7056897
loop_
_publ_author_name
'Jin, Jun-Cheng'
'Wu, Jian'
'Liu, Wei-Cong'
'Ma, Ai-Qing'
'Liu, Jian-Qiang'
'Singh, Amita'
'Kumar, Abhinav'
_publ_section_title
;
 A new Zn(ii) metal--organic framework having 3D CdSO4 topology as
 luminescent sensor and photocatalyst for degradation of organic dyes
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2767
_journal_paper_doi               10.1039/C7NJ04355D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         '0.25(C48 H24 N24 O16 Zn4), 2(C3 H7 N O)'
_chemical_formula_sum            'C18 H20 N8 O6 Zn'
_chemical_formula_weight         509.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-12-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-01-03 deposited with the CCDC.
2018-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.234(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4591(5)
_cell_length_b                   16.6924(5)
_cell_length_c                   13.1556(5)
_cell_measurement_reflns_used    2324
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      72.1870
_cell_measurement_theta_min      4.7160
_cell_volume                     2468.19(16)
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  32.00   1.00    1.44    --  -39.90  38.00  90.00   80
  2  ω    -66.00  34.00   1.00    1.44    --  -39.90  57.00-180.00  100
  3  ω     65.00  97.00   1.00    1.44    --   39.90-125.00-180.00   32
  4  ω     51.00 122.00   1.00    5.75    --  106.29-125.00-120.00   71
  5  ω     54.00 125.00   1.00    5.75    --  106.29 -45.00  60.00   71
  6  ω     77.00 112.00   1.00    5.75    --  106.29  30.00-120.00   35
  7  ω    115.00 174.00   1.00    5.75    --  106.29  30.00-120.00   59
  8  ω    100.00 137.00   1.00    5.75    --  106.29 125.00-120.00   37
  9  ω     96.00 123.00   1.00    5.75    --  106.29 125.00 120.00   27
 10  ω     32.00 109.00   1.00    5.75    --  106.29 -94.00  90.00   77
 11  ω     37.00 128.00   1.00    5.75    --  106.29-152.00  91.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1149639000
_diffrn_orient_matrix_UB_12      0.0364778000
_diffrn_orient_matrix_UB_13      -0.0637599000
_diffrn_orient_matrix_UB_21      -0.0425918000
_diffrn_orient_matrix_UB_22      -0.0842606000
_diffrn_orient_matrix_UB_23      -0.0381385000
_diffrn_orient_matrix_UB_31      -0.0613873000
_diffrn_orient_matrix_UB_32      -0.0096132000
_diffrn_orient_matrix_UB_33      0.0934267000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4731
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.202
_diffrn_reflns_theta_min         4.743
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0411P)²+13.8364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2134
_reflns_number_total             2402
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj04355d2.cif
_cod_data_source_block           Zn
_cod_depositor_comments          'Adding full bibliography for 7056897.cif.'
_cod_database_code               7056897
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H N O Zn'
_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.
;
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C1(H1), C9(H9)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.821
_oxdiff_exptl_absorpt_empirical_full_min 0.238
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Zn01 Zn 0.500000 0.58207(3) 0.250000 0.02125(18) Uani 1 2 d S T P
O1 O 0.4258(2) 0.65990(13) 0.32821(17) 0.0288(5) Uani 1 1 d . . .
N3 N 0.2056(2) 0.89956(15) 0.40194(19) 0.0221(5) Uani 1 1 d . . .
N1 N 0.1230(2) 1.00570(15) 0.32554(19) 0.0247(5) Uani 1 1 d . . .
O2 O 0.3668(3) 0.55876(15) 0.4133(2) 0.0540(9) Uani 1 1 d . . .
C6 C 0.3748(3) 0.63049(18) 0.3964(2) 0.0254(6) Uani 1 1 d . . .
C2 C 0.1044(3) 0.93762(18) 0.3710(2) 0.0257(6) Uani 1 1 d . . .
H2 H 0.030382 0.919228 0.379810 0.031 Uiso 1 1 calc R . .
C3 C 0.2273(3) 0.82422(18) 0.4547(2) 0.0216(6) Uani 1 1 d . . .
C4 C 0.2901(3) 0.76750(18) 0.4105(2) 0.0227(6) Uani 1 1 d . . .
H4 H 0.316650 0.780212 0.350036 0.027 Uiso 1 1 calc R . .
N2 N 0.2967(3) 0.9419(2) 0.3758(3) 0.0544(10) Uani 1 1 d . . .
C5 C 0.3146(3) 0.69187(18) 0.4542(2) 0.0219(6) Uani 1 1 d . . .
C1 C 0.2423(4) 1.0054(3) 0.3311(4) 0.0538(12) Uani 1 1 d . . .
H1 H 0.282251 1.046921 0.305374 0.065 Uiso 1 1 calc R . .
O3 O 0.3738(4) 0.3328(3) 0.3730(5) 0.1108(18) Uani 1 1 d . . .
N4 N 0.1894(4) 0.3539(3) 0.4023(4) 0.0788(16) Uani 1 1 d . . .
C9 C 0.2979(5) 0.3771(3) 0.3949(5) 0.0701(15) Uani 1 1 d . . .
H9 H 0.317574 0.430784 0.407359 0.084 Uiso 1 1 calc R . .
C8 C 0.1488(8) 0.2747(5) 0.3829(5) 0.136(4) Uani 1 1 d . . .
H8A H 0.088740 0.273293 0.320869 0.205 Uiso 1 1 calc GR . .
H8B H 0.115850 0.255756 0.440223 0.205 Uiso 1 1 calc GR . .
H8C H 0.214126 0.240978 0.374446 0.205 Uiso 1 1 calc GR . .
C7 C 0.1021(7) 0.4141(7) 0.4196(8) 0.158(5) Uani 1 1 d . . .
H7A H 0.141831 0.463899 0.439573 0.236 Uiso 1 1 calc GR . .
H7B H 0.062790 0.396136 0.473566 0.236 Uiso 1 1 calc GR . .
H7C H 0.044332 0.421612 0.356827 0.236 Uiso 1 1 calc GR . .
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'
N N 0.0311 0.0180 '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 Zn01 O1 96.55(13) 2_655 .
O1 Zn01 N1 119.74(10) . 3_545
O1 Zn01 N1 119.74(10) 2_655 4_545
O1 Zn01 N1 110.30(10) . 4_545
O1 Zn01 N1 110.30(10) 2_655 3_545
N1 Zn01 N1 101.41(15) 4_545 3_545
C6 O1 Zn01 115.17(19) . .
C2 N3 C3 129.3(3) . .
C2 N3 N2 110.2(3) . .
N2 N3 C3 120.6(3) . .
C2 N1 Zn01 127.5(2) . 3_455
C2 N1 C1 102.9(3) . .
C1 N1 Zn01 129.1(2) . 3_455
O1 C6 C5 114.3(3) . .
O2 C6 O1 124.9(3) . .
O2 C6 C5 120.7(3) . .
N3 C2 N1 110.2(3) . .
N3 C2 H2 124.9 . .
N1 C2 H2 124.9 . .
C4 C3 N3 116.9(2) . .
C4 C3 C5 121.4(3) . 7_566
C5 C3 N3 121.7(3) 7_566 .
C3 C4 H4 119.1 . .
C3 C4 C5 121.8(3) . .
C5 C4 H4 119.1 . .
C1 N2 N3 102.2(3) . .
C3 C5 C6 124.3(3) 7_566 .
C4 C5 C6 118.6(3) . .
C4 C5 C3 116.8(3) . 7_566
N1 C1 H1 122.8 . .
N2 C1 N1 114.5(3) . .
N2 C1 H1 122.8 . .
C9 N4 C8 122.9(6) . .
C9 N4 C7 119.4(6) . .
C8 N4 C7 117.3(7) . .
O3 C9 N4 124.3(5) . .
O3 C9 H9 117.9 . .
N4 C9 H9 117.9 . .
N4 C8 H8A 109.5 . .
N4 C8 H8B 109.5 . .
N4 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N4 C7 H7A 109.5 . .
N4 C7 H7B 109.5 . .
N4 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn01 O1 1.952(2) 2_655
Zn01 O1 1.952(2) .
Zn01 N1 2.013(3) 3_545
Zn01 N1 2.013(3) 4_545
O1 C6 1.261(4) .
N3 C2 1.315(4) .
N3 C3 1.434(4) .
N3 N2 1.360(4) .
N1 C2 1.320(4) .
N1 C1 1.355(5) .
O2 C6 1.225(4) .
C6 C5 1.520(4) .
C2 H2 0.9300 .
C3 C4 1.383(4) .
C3 C5 1.402(4) 7_566
C4 H4 0.9300 .
C4 C5 1.393(4) .
N2 C1 1.310(5) .
C1 H1 0.9300 .
O3 C9 1.219(7) .
N4 C9 1.324(6) .
N4 C8 1.409(8) .
N4 C7 1.467(10) .
C9 H9 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 0.355 0.750 103.0 28.8
2 0.000 0.645 0.250 103.0 29.0
3 0.500 0.145 0.250 103.0 29.0
4 0.500 0.855 0.750 103.0 28.8
