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_7232447
_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         'C12 H8 N3 O2 Zn'
_chemical_formula_sum            'C12 H8 N3 O2 Zn'
_chemical_formula_weight         291.58
_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   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                 104.136(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2067(5)
_cell_length_b                   11.2671(6)
_cell_length_c                   11.6106(5)
_cell_measurement_reflns_used    2982
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      76.2580
_cell_measurement_theta_min      4.8880
_cell_volume                     1421.64(12)
_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_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
  1 omega -122.00   56.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.0000    0.0000 -180.0000 178

  2 omega  -47.00   14.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.0000   72.0000  108.0000 61

  3 omega  -78.00  -18.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.0000  -72.0000   36.0000 60

  4 omega  -69.00   58.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.0000    0.0000  -36.0000 127

  5 omega  -78.00  -18.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.0000  -72.0000 -180.0000 60

  6 omega  -80.00  -20.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.0000  -72.0000  108.0000 60

  7 omega -200.00  -20.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -     -110.0000    0.0000 -108.0000 180

  8 omega  -98.00  -20.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -     -110.0000   72.0000 -180.0000 78

  9 omega  -87.00  -20.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -     -110.0000   72.0000  108.0000 67

 10 omega -200.00 -139.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -     -110.0000  -72.0000 -108.0000 61

 11 omega -196.00 -121.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -     -110.0000  -72.0000  108.0000 75

 12 omega -200.00  -68.00   1.0000  180.0000
omega____ theta____ kappa____ phi______ frames
    -     -110.0000    0.0000  108.0000 132
;
_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_UB_11      -0.1215605000
_diffrn_orient_matrix_UB_12      -0.0416667000
_diffrn_orient_matrix_UB_13      -0.0836607000
_diffrn_orient_matrix_UB_21      -0.0117918000
_diffrn_orient_matrix_UB_22      0.1199605000
_diffrn_orient_matrix_UB_23      -0.0654553000
_diffrn_orient_matrix_UB_31      0.0719287000
_diffrn_orient_matrix_UB_32      -0.0507216000
_diffrn_orient_matrix_UB_33      -0.0862595000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8256
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.057
_diffrn_reflns_theta_min         4.917
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.392
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57137
_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    1.362
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0463
_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/[\s^2^(Fo^2^)+(0.0754P)^2^+0.3782P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1315
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1760
_reflns_number_total             2384
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00227h2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7232446--7232448.cif.'
_cod_original_cell_volume        1421.65(11)
_cod_database_code               7232447
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C48 H32 N12 O8 Zn4'
_shelx_estimated_absorpt_t_max   0.796
_shelx_estimated_absorpt_t_min   0.796
_reflns_odcompleteness_completeness 98.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C11(H11), C12(H12), C4(H4), C8(H8), C7(H7), C5(H5)
;
_shelx_res_checksum              94721
_ins_header
;
TITL abs1 in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  11.206705  11.267116  11.610639  90.0000 104.1360  90.0000
ZERR    4.00   0.000461   0.000613   0.000462   0.0000   0.0041   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H N O Zn
UNIT 192.00 128.00 48.00 32.00 16.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'