Multi-stimulus linear negative expansion of a breathing M(O<sub>2</sub>CR)<sub>4</sub>-node MOF.
Watkins, Daniel; Roseveare, Thomas M.; Warren, Mark R.; Thompson, Stephen P.; Fletcher, Ashleigh J.; Brammer, Lee; Faraday discussions 225 (2021) 133–151; doi:10.1039/d0fd00089b

data_1559685
_publ_section_title
;
 Multi-stimulus linear negative expansion of a breathing
 M(O<sub>2</sub>CR)<sub>4</sub>-node MOF.
;
_journal_name_full               'Faraday discussions'
_journal_page_first              133
_journal_page_last               151
_journal_paper_doi               10.1039/d0fd00089b
_journal_volume                  225
_journal_year                    2021
_chemical_formula_moiety         '0.33(C48 H18 Cd3 N6 O36)'
_chemical_formula_sum            'C16 H6 Cd N2 O12'
_chemical_formula_weight         530.63
_chemical_name_common            SHF-81
_space_group_crystal_system      trigonal
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_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_atom_sites_solution_hydrogens   geom
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Olex2 1.2
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2020-06-29 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
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_cell_measurement_theta_min      2.1830
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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;
  1 omega  -92.00   38.00   0.4000    0.1970
omega____ theta____ kappa____ phi______ frames
    -       30.0000   45.0000  -80.0000 325

  2 phi    -80.00   40.00   0.4000    0.1970
omega____ theta____ kappa____ phi______ frames
  38.0000   30.0000   45.0000     -     300

  3 omega  -92.00   38.00   0.4000    0.1970
omega____ theta____ kappa____ phi______ frames
    -       30.0000   45.0000   40.0000 325

  4 phi     40.00  160.00   0.4000    0.1970
omega____ theta____ kappa____ phi______ frames
  38.0000   30.0000   45.0000     -     300

  5 omega  -92.00   38.00   0.4000    0.1970
omega____ theta____ kappa____ phi______ frames
    -       30.0000   45.0000  160.0000 325

  6 phi    -90.00  150.00   0.4000    0.1970
omega____ theta____ kappa____ phi______ frames
  38.0000   30.0000    0.0000     -     600
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'dectris-CrysAlisPro-abstract goniometer imported dectris images'
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_diffrn_orient_matrix_UB_22      0.0463015000
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_diffrn_orient_matrix_UB_31      0.0143847000
_diffrn_orient_matrix_UB_32      -0.0275291000
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_diffrn_radiation_monochromator  synchrotron
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_diffrn_radiation_wavelength     0.6889
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15010
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        20.145
_diffrn_reflns_theta_max         20.145
_diffrn_reflns_theta_min         2.199
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       needle
_exptl_crystal_F_000             780
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
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_refine_diff_density_min         -0.878
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_refine_ls_abs_structure_details
;
 Flack x determined using 396 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     130
_refine_ls_number_reflns         1645
_refine_ls_number_restraints     281
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_refine_ls_R_factor_gt           0.1069
_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^)+(0.1464P)^2^+17.5502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2728
_refine_ls_wR_factor_ref         0.3258
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_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1151
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0fd00089b2.cif
_cod_data_source_block           40barco2_rt_tmr-3_sq
_cod_depositor_comments
'Adding full bibliography for 1559676--1559688.cif.'
_cod_original_cell_volume        2340.0(9)
_cod_database_code               1559685
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cd O12 N4 C20 H22'
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     20.15
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H4(0.248) H3(0.264) H7(0.309)
 Fixed X: H4(0.318366) H3(0.24047) H7(0.155834)
 Fixed Y: H4(0.641964) H3(0.658912) H7(0.359154)
 Fixed Z: Cd1(0) H4(0.212074) H3(0.363379) H7(0.443348)
;
_shelx_res_checksum              78801
_shelx_fab_checksum              78226
_olex2_submission_special_instructions 'No special instructions were received'