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_7704162
_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      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-17
_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                107.300(6)
_cell_angle_beta                 99.607(5)
_cell_angle_gamma                100.199(5)
_cell_formula_units_Z            2
_cell_length_a                   5.9985(3)
_cell_length_b                   11.6150(9)
_cell_length_c                   14.3679(9)
_cell_measurement_reflns_used    2593
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.1270
_cell_measurement_theta_min      4.0580
_cell_volume                     914.63(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.3a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.3a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.3a (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_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.962
_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     18.00 103.00   1.00    1.50    --   36.58  38.00 -30.00   85
  2  \w     52.00  78.00   1.00    1.50    --   36.58  77.00-150.00   26
  3  \w     44.00  98.00   1.00    1.50    --   36.58  57.00-180.00   54
  4  \w     48.00  75.00   1.00    7.50    --  108.00 -30.00 -90.00   27
  5  \w     42.00  88.00   1.00    7.50    --  108.00 -30.00 -60.00   46
  6  \w     90.00 170.00   1.00    7.50    --  108.00  30.00 -60.00   80
  7  \w    102.00 143.00   1.00    7.50    --  108.00 111.00  30.00   41
  8  \w     84.00 126.00   1.00    7.50    --  108.00 178.00 120.00   42
  9  \w     82.00 108.00   1.00    1.50    --   36.58 178.00  30.00   26
 10  \w     60.00 104.00   1.00    1.50    --   36.58 178.00-150.00   44
 11  \w     88.00 163.00   1.00    7.50    --  108.00  30.00-150.00   75
 12  \w     81.00 107.00   1.00    7.50    --  108.00 -95.00-180.00   26
 13  \w     40.00 108.00   1.00    7.50    --  108.00 -95.00-120.00   68
 14  \w     52.00 105.00   1.00    7.50    --  108.00 -95.00   0.00   53
 15  \w     58.00  91.00   1.00    7.50    --  108.00 -30.00  30.00   33
 16  \w     44.00 109.00   1.00    7.50    --  108.00 -95.00  90.00   65
 17  \w     43.00 125.00   1.00    7.50    --  108.00 -61.00 120.00   82
 18  \w     39.00  70.00   1.00    7.50    --  108.00 -30.00  90.00   31
 19  \w     38.00  89.00   1.00    7.50    --  108.00 -30.00   0.00   51
 20  \w     40.00  97.00   1.00    7.50    --  108.00 -45.00-120.00   57
 21  \w     37.00  76.00   1.00    1.50    --   36.58 -99.00-180.00   39
 22  \w      2.00  55.00   1.00    1.50    --   36.58 -38.00 -60.00   53
 23  \w     21.00  75.00   1.00    1.50    --   36.58 -99.00  30.00   54
 24  \w     -9.00  35.00   1.00    1.50    --   36.58 -77.00 120.00   44
 25  \w    -33.00  52.00   1.00    1.50    --   36.58 -38.00  30.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0303697000
_diffrn_orient_matrix_UB_12      0.0995200000
_diffrn_orient_matrix_UB_13      -0.0507892000
_diffrn_orient_matrix_UB_21      -0.0257479000
_diffrn_orient_matrix_UB_22      0.0974626000
_diffrn_orient_matrix_UB_23      0.0947222000
_diffrn_orient_matrix_UB_31      0.2654048000
_diffrn_orient_matrix_UB_32      0.0329208000
_diffrn_orient_matrix_UB_33      0.0422888000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5724
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.319
_diffrn_reflns_theta_min         4.107
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.3a (Rigaku Oxford Diffraction, 2015)
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             492
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0413P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3187
_reflns_number_total             3478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00654h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7704160--7704162.cif.'
_cod_original_cell_volume        914.62(11)
_cod_database_code               7704162
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'Cd C H O N'
_reflns_odcompleteness_completeness 99.36
_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) groups
2.a Rotating group:
 O1W(H1WA)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4), C3(H3), C20(H20), C8(H8), C18(H18), C15(H15),
 C21(H21), C17(H17)
;
_shelx_res_checksum              32902
_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 1.399
_oxdiff_exptl_absorpt_empirical_full_min 0.770