A stable pillared-layer Cu(ii) metal‒organic framework with magnetic properties for dye adsorption and separation
Yang, Liu; Li, Xiao; Sun, Chun-Yi; Wu, Han; Wang, Chun-Gang; Su, Zhong-Min; New J. Chem. 41 (2017) 3661–; doi:10.1039/C7NJ00389G

data_7056087
_publ_section_title
;
 A stable pillared-layer Cu(ii) metal--organic framework with magnetic
 properties for dye adsorption and separation
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              3661
_journal_paper_doi               10.1039/C7NJ00389G
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C86 H64 Cu4 N10 O19'
_chemical_formula_weight         1795.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-17 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.875(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.885(5)
_cell_length_b                   14.941(5)
_cell_length_c                   16.117(5)
_cell_measurement_reflns_used    1368
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.725
_cell_measurement_theta_min      2.625
_cell_volume                     3574(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9881
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.061
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       block
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         4573
_refine_ls_number_restraints     1274
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0666P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1355
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3102
_reflns_number_total             4573
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00389g2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7056087.cif.'
_cod_database_code               7056087
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              66782