The effect of centred versus offset interpenetration on C<sub>2</sub>H<sub>2</sub> sorption in hybrid ultramicroporous materials.
Bajpai, Alankriti; O'Nolan, Daniel; Madden, David G.; Chen, Kai-Jie; Pham, Tony; Kumar, Amrit; Lusi, Matteo; Perry, John J.; Space, Brian; Zaworotko, Michael J.; Chemical communications (Cambridge, England) 53 (2017) 11592–11595; doi:10.1039/c7cc05882a

data_7125312
_publ_section_title
;
 The effect of centred versus offset interpenetration on
 C<sub>2</sub>H<sub>2</sub> sorption in hybrid ultramicroporous materials.
;
_journal_issue                   84
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11592
_journal_page_last               11595
_journal_paper_doi               10.1039/c7cc05882a
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C32 H24 Cu F6 N4 Ti'
_chemical_formula_weight         690.0048
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_creation_date             2017-01-16T09:48
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2017-06-15 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   22.924(28)
_cell_length_b                   20.536(21)
_cell_length_c                   7.7158(17)
_cell_measurement_temperature    293
_cell_volume                     3632(6)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_radiation_polarisn_ratio 1.0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.8262
_diffrn_source                   syncrothron
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2017-01-16T09:48|CMCM|Matteo.Lusi|Unknown
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  blue
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        60.0
_pd_meas_2theta_range_min        0.002
_pd_meas_number_of_points        30000
_pd_phase_name                   CMCM
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        60.00177
_pd_proc_2theta_range_min        0.003775
_pd_proc_info_datetime           2017-01-16T09:48:33
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    49.4314     2:   -23.5631     3:   -17.9015     4:    22.6284    
      5:   -19.8825     6:    14.3864     7:   -6.19723     8:  -0.596829    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =  514.853 #2(GV)   =   37.529 #3(GW)   =    1.686
 #4(LX)   =    1.002 #5(LY)   =    9.042 #6(trns) =    0.000
 #7(asym) =   0.0871 #8(shft) =   0.0000 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.2648
_pd_proc_ls_prof_wR_expected     0.0881
_pd_proc_ls_prof_wR_factor       0.3746
_pd_proc_number_of_points        30000
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   5.79
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_restraints     237
_refine_ls_R_Fsqd_factor         0.96111
_refine_ls_shift/su_max          13.00
_refine_ls_shift/su_mean         2.90
_reflns_d_resolution_high        0.826
_reflns_d_resolution_low         15.294
_reflns_limit_h_max              28
_reflns_limit_h_min              0
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_total             1877
_cod_data_source_file            c7cc05882a2.cif
_cod_data_source_block           TIFSIX-4-Cu-i-beta
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (4722 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (1421 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3632.3(14)
_cod_database_code               7125312
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000