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_7232446
_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         'C24 H16 N6 O4 Zn2'
_chemical_formula_sum            'C24 H16 N6 O4 Zn2'
_chemical_formula_weight         583.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-12-04 deposited with the CCDC.    2019-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.8436(5)
_cell_length_b                   27.5747(8)
_cell_length_c                   16.3246(5)
_cell_measurement_reflns_used    2339
_cell_measurement_temperature    200.00(14)
_cell_measurement_theta_max      61.9860
_cell_measurement_theta_min      4.3170
_cell_volume                     6681.8(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0855
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
  1 omega  -96.00  -57.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -34.3979 -178.0000  -60.0000 39

  2 omega  -35.00   74.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       34.3979  -19.0000   60.0000 109

  3 omega   85.00  121.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -77.0000 -180.0000 36

  4 omega   33.00   59.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -77.0000 -180.0000 26

  5 omega   70.00  139.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000   61.0000 -120.0000 69

  6 omega   22.00   95.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -61.0000  -90.0000 73

  7 omega   79.00  159.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       90.5000  111.0000  -30.0000 80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0661036000
_diffrn_orient_matrix_UB_12      0.0001423000
_diffrn_orient_matrix_UB_13      0.0726348000
_diffrn_orient_matrix_UB_21      0.0015452000
_diffrn_orient_matrix_UB_22      0.0558979000
_diffrn_orient_matrix_UB_23      -0.0015208000
_diffrn_orient_matrix_UB_31      -0.0799922000
_diffrn_orient_matrix_UB_32      0.0011582000
_diffrn_orient_matrix_UB_33      0.0601272000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.863
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12381
_diffrn_reflns_point_group_measured_fraction_full 0.863
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         62.501
_diffrn_reflns_theta_min         4.333
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_F_000             2352
_platon_squeeze_details
;
;
_refine_diff_density_max         1.738
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0656
_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^)+(0.1033P)^2^+3.1061P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3778
_reflns_number_total             5231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00227h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7232446--7232448.cif.'
_cod_database_code               7232446
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'Zn1 N3 O4 C15 H10'
_reflns_odcompleteness_completeness 87.61
_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
Uanis(O2) = Uanis(C17) = Uanis(O1)
Uanis(O4) = Uanis(C18) = Uanis(O3)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C20(H20), C21(H21), C23(H23), C24(H24)
;
_shelx_res_checksum              84249
_ins_header
;
TITL abs in Pccn 
REM Pccn (#56, found as Pbnb in a-cb setting)
CELL 1.54184  14.843648  27.574693  16.324617  90.0000  90.0000  90.0000
ZERR    4.00   0.000504   0.000769   0.000490   0.0000   0.0000   0.0000
LATT  1
SYMM -x+1/2,-y+1/2, z 
SYMM -x, y+1/2,-z+1/2 
SYMM  x+1/2,-y,-z+1/2 
SFAC C H N O Zn
UNIT 60.00 40.00 12.00 16.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'