Engineering ligand conformation by substituent manipulation towards diverse copper-tricarboxylate frameworks with tuned gas adsorption properties.
Xu, Tingting; He, Minghui; Fan, Lihui; Zhou, Ping; Jiang, Zhenzhen; He, Yabing; Dalton transactions (Cambridge, England : 2003) 50 (2021) 638–646; doi:10.1039/d0dt03410j

data_7705945
_publ_section_title
;
 Engineering ligand conformation by substituent manipulation towards
 diverse copper-tricarboxylate frameworks with tuned gas adsorption
 properties.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              638
_journal_page_last               646
_journal_paper_doi               10.1039/d0dt03410j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '[Cu5(L1)3(OH)(DMF)(H2O)3]11DMF2H2O'
_chemical_formula_sum            'C84 H122 Cu5 N12 O39'
_chemical_formula_weight         2241.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2020-11-27 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.246(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.031(6)
_cell_length_b                   18.235(5)
_cell_length_c                   41.925(10)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.1315
_cell_measurement_theta_min      2.7905
_cell_volume                     24385(10)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection       'Bruker BIS V6.2.12/2019-08-12'
_computing_data_reduction        'SAINT V8.40B'
_computing_molecular_graphics    'ShelXle (Hu\"bschle 2011)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXTL XT 2018/2'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Ius Duo PHOTON II'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            120037
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.409
_diffrn_reflns_theta_min         2.116
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_current           1.1
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       plate
_exptl_crystal_F_000             9336
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.090
_refine_diff_density_max         2.084
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         22189
_refine_ls_number_restraints     647
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0940
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+120.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2337
_refine_ls_wR_factor_ref         0.2481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14737
_reflns_number_total             22189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03410j2.cif
_cod_data_source_block           cu_hyb2020_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7705944--7705945.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7705945
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.671
_shelx_estimated_absorpt_t_max   0.869
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              3609
_shelx_fab_checksum              88061