Structural diversity of metal-organic frameworks based on a chalcone dicarboxylic acid ligand.
Xu, Hao; Zeng, Xianghua; Pan, Wei; Zhang, Junyong; Cao, Yangzheng; Guo, Haiyang; Xie, Jingli; Dalton transactions (Cambridge, England : 2003) 49 (2020) 5783–5786; doi:10.1039/d0dt00654h

data_7704161
_publ_section_title
;
 Structural diversity of metal-organic frameworks based on a chalcone
 dicarboxylic acid ligand.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5783
_journal_page_last               5786
_journal_paper_doi               10.1039/d0dt00654h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C22 H18 Cd O6'
_chemical_formula_sum            'C22 H18 Cd O6'
_chemical_formula_weight         490.76
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2020-03-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-19 deposited with the CCDC.	2020-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.052(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.99377(17)
_cell_length_b                   20.9969(6)
_cell_length_c                   14.6167(5)
_cell_measurement_reflns_used    2699
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.1780
_cell_measurement_theta_min      4.2250
_cell_volume                     1829.27(10)
_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)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
  1 omega   -3.00   50.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -38.0000   90.0000 53

  2 omega   83.00  108.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  178.0000  -60.0000 25

  3 omega  -23.00   63.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -77.0000    0.0000 86

  4 omega    8.00   35.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -99.0000  -30.0000 27

  5 omega   68.00   94.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827   38.0000  150.0000 26

  6 omega   56.00  104.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827   38.0000   60.0000 48

  7 omega   35.00   71.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -99.0000  -60.0000 36

  8 omega   -3.00   32.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -99.0000  -60.0000 35

  9 omega   18.00   54.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827   38.0000  150.0000 36

 10 omega   93.00  134.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -30.0000 41

 11 omega   43.00   90.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 47

 12 omega   94.00  175.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   90.0000 81

 13 omega   46.00   83.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -30.0000 37

 14 omega   66.00   92.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -60.0000 26

 15 omega   41.00   70.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 29

 16 omega   45.00   84.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  120.0000 39

 17 omega  101.00  150.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -60.0000 49

 18 omega   57.00  108.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -120.0000 51

 19 omega  104.00  143.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -90.0000 39

 20 omega   55.00  126.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -30.0000 71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0649498000
_diffrn_orient_matrix_UB_12      0.0198551000
_diffrn_orient_matrix_UB_13      0.1007576000
_diffrn_orient_matrix_UB_21      0.0222924000
_diffrn_orient_matrix_UB_22      0.0697242000
_diffrn_orient_matrix_UB_23      -0.0306478000
_diffrn_orient_matrix_UB_31      -0.2491290000
_diffrn_orient_matrix_UB_32      0.0114242000
_diffrn_orient_matrix_UB_33      0.0118866000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7178
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.207
_diffrn_reflns_theta_min         6.089
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53512
_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_colour            yellow
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.803
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0730
_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^)+(0.1055P)^2^+7.1969P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.1999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3027
_reflns_number_total             3530
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00654h2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7704160--7704162.cif.'
_cod_database_code               7704161
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'Cd C H O N'
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1W(H1WA,H1WB)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C12(H12A,H12B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C7(H7), C8(H8), C15(H15), C18(H18), C21(H21), C20(H20),
 C6(H6), C17(H17)
;
_shelx_res_checksum              52644
_olex2_submission_special_instructions 'No special instructions were received'