Single-side and double-side swing behaviours of a flexible porous coordination polymer with a rhombic-lattice structure
Mo, Zong-Wen; Huang, Ning-Yu; Wang, Chao; Ye, Zi-Ming; Zhou, Hao-Long; Zhou, Dong-Dong; Lin, Rui-Biao; Chen, Xiao-Ming; Zhang, Jie-Peng; CrystEngComm 21 (2019) 1872–; doi:10.1039/C9CE00227H

data_7232448
_publ_section_title
;
 Single-side and double-side swing behaviours of a flexible porous
 coordination polymer with a rhombic-lattice structure
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1872
_journal_paper_doi               10.1039/C9CE00227H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '0.5(C48 H32 N12 O8 Zn4)'
_chemical_formula_sum            'C24 H16 N6 O4 Zn2'
_chemical_formula_weight         583.17
_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
_audit_creation_date             2018-12-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-12-07 deposited with the CCDC.    2019-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.2418(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5403(3)
_cell_length_b                   14.7298(3)
_cell_length_c                   16.5400(3)
_cell_measurement_reflns_used    9059
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.9930
_cell_measurement_theta_min      4.3840
_cell_volume                     3298.81(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.40t (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)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -122.00  58.00   1.00   30.00    --  -32.00   0.00-108.00  180
  2  \w    -47.00  14.00   1.00   30.00    --  -32.00  72.00-180.00   61
  3  \w   -122.00  58.00   1.00   30.00    --  -32.00   0.00 108.00  180
  4  \w   -200.00 -20.00   1.00   80.00    -- -110.00   0.00 -36.00  180
  5  \w    -97.00 -20.00   1.00   80.00    -- -110.00  72.00-108.00   77
  6  \w   -200.00-139.00   1.00   80.00    -- -110.00 -72.00  36.00   61
  7  \w   -115.00 -22.00   1.00   80.00    -- -110.00  72.00  36.00   93
  8  \w    -80.00 -20.00   1.00   80.00    -- -110.00  72.00-180.00   60
  9  \w    -80.00 -20.00   1.00   80.00    -- -110.00  72.00 108.00   60
 10  \w   -200.00-139.00   1.00   80.00    -- -110.00 -72.00 108.00   61
 11  \w   -187.00 -52.00   1.00   80.00    -- -110.00   0.00-180.00  135
 12  \w   -125.00 -32.00   1.00   80.00    -- -110.00  72.00 -36.00   93
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0275590000
_diffrn_orient_matrix_UB_12      -0.0852030000
_diffrn_orient_matrix_UB_13      0.0491209000
_diffrn_orient_matrix_UB_21      -0.1091371000
_diffrn_orient_matrix_UB_22      -0.0294719000
_diffrn_orient_matrix_UB_23      0.0000890000
_diffrn_orient_matrix_UB_31      0.0164688000
_diffrn_orient_matrix_UB_32      -0.0530138000
_diffrn_orient_matrix_UB_33      -0.0791502000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12526
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.410
_diffrn_reflns_theta_min         4.435
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.40t (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3383
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0369
_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/[\s^2^(Fo^2^)+(0.0641P)^2^+5.3577P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3138
_reflns_number_total             3383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00227h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7232446--7232448.cif.'
_cod_database_code               7232448
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'Zn C H N O'
_shelx_estimated_absorpt_t_max   0.820
_shelx_estimated_absorpt_t_min   0.820
_reflns_odcompleteness_completeness 98.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C2AA \\sim C3AA \\sim C2 \\sim C1: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
3. Others
 Sof(C3AA)=Sof(H3AA)=Sof(C2AA)=Sof(H2AA)=1-FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4), C0AA(H0AA), C11(H11), C12(H12), C1(H1), C2(H2),
 C3AA(H3AA), C2AA(H2AA)
;
_shelx_res_checksum              47792
_ins_header
;
TITL abs in C2/c 
REM C2/c (#15 in standard setting)
CELL 1.54184  13.540292  14.729784  16.540038  90.0000  90.2418  90.0000
ZERR    4.00   0.000298   0.000320   0.000311   0.0000   0.0018   0.0000
LATT  7
SYMM -x, y,-z+1/2 
SFAC C H N O Zn
UNIT 4.00 4.00 4.00 4.00 4.00
TREF
HKLF 4
END
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.155
_oxdiff_exptl_absorpt_empirical_full_min 0.675