Can a highly flexible copper(i) cluster-containing 1D and 2D coordination polymers exhibit MOF-like properties?
Bonnot, Antoine; Juvenal, Frank; Lapprand, Anthony; Fortin, Daniel; Knorr, Michael; Harvey, Pierre D.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 11413–11421; doi:10.1039/c6dt01375a

data_7039446
_publ_section_title
;
 Can a highly flexible copper(i) cluster-containing 1D and 2D coordination
 polymers exhibit MOF-like properties?
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11413
_journal_page_last               11421
_journal_paper_doi               10.1039/c6dt01375a
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C35 H48 Cu4 I4 N1 S3'
_chemical_formula_sum            'C35 H48 Cu4 I4 N S3'
_chemical_formula_weight         1340.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2015-07-24T16:20:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-01-26 deposited with the CCDC.
2016-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                77.174(2)
_cell_angle_beta                 80.568(2)
_cell_angle_gamma                83.530(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8071(12)
_cell_length_b                   12.9113(12)
_cell_length_c                   13.6042(13)
_cell_measurement_reflns_used    9253
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.604
_cell_measurement_theta_min      2.4671
_cell_measurement_wavelength     0.71073
_cell_volume                     2156.9(4)
_computing_cell_refinement       'SAINT V8.27B integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      0.591203E-1
_diffrn_orient_matrix_UB_12      0.424188E-1
_diffrn_orient_matrix_UB_13      -0.405511E-1
_diffrn_orient_matrix_UB_21      -0.409513E-1
_diffrn_orient_matrix_UB_22      0.207531E-1
_diffrn_orient_matrix_UB_23      -0.58915E-1
_diffrn_orient_matrix_UB_31      -0.336515E-1
_diffrn_orient_matrix_UB_32      0.64184E-1
_diffrn_orient_matrix_UB_33      0.262132E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0117
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12026
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.78
_diffrn_reflns_theta_min         1.62
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    4.978
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1282
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         8963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0121P)^2^+0.9693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0441
_reflns_number_gt                8036
_reflns_number_total             8963
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6dt01375a2.cif
_cod_data_source_block           AB_CP1_ACN
_cod_depositor_comments
'Adding full bibliography for 7039446--7039447.cif.'
_cod_database_code               7039446