rtl-M-MOFs (M = Cu, Zn) with a T-shaped bifunctional pyrazole-isophthalate ligand showing flexibility and S-shaped Type F-IV sorption isotherms with high saturation uptakes for M = Cu.
Millan, Simon; Gil-Hernández, Beatriz; Milles, Erik; Gökpinar, Serkan; Makhloufi, Gamall; Schmitz, Alexa; Schlüsener, Carsten; Janiak, Christoph; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8057–8067; doi:10.1039/c9dt01499c

data_7702908
_publ_section_title
;
 rtl-M-MOFs (M = Cu, Zn) with a T-shaped bifunctional
 pyrazole-isophthalate ligand showing flexibility and S-shaped Type F-IV
 sorption isotherms with high saturation uptakes for M = Cu.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8057
_journal_page_last               8067
_journal_paper_doi               10.1039/c9dt01499c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C19 H24 Cu N6 O6'
_chemical_formula_weight         495.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-08 deposited with the CCDC.	2019-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.355(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7515(16)
_cell_length_b                   12.8834(16)
_cell_length_c                   13.5198(16)
_cell_measurement_reflns_used    586
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.216
_cell_measurement_theta_min      2.234
_cell_volume                     2120.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'DIAMOND 4.5 (Brandenburg, 2018)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1177
_diffrn_reflns_av_unetI/netI     0.1326
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7626
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        20.523
_diffrn_reflns_theta_max         20.523
_diffrn_reflns_theta_min         1.673
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.6270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2015)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       pillar
_exptl_crystal_F_000             1028
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dimethylformamide'
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2129
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0672
_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^)+(0.0851P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1172
_reflns_number_total             2129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01499c2.cif
_cod_data_source_block           smp-30
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7702908
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              14529
_shelx_fab_checksum              70154