Copper-based coordination polymers from thiophene and furan dicarboxylates with high isosteric heats of hydrogen adsorption
Yang, Jie; Lutz, Martin; Grzech, Anna; Mulder, Fokko M.; Dingemans, Theo J.; CrystEngComm 16 (2014) 5121–; doi:10.1039/c4ce00145a

data_7215661
_publ_section_title
;
 Copper-based coordination polymers from thiophene and furan
 dicarboxylates with high isosteric heats of hydrogen adsorption
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              5121
_journal_paper_doi               10.1039/c4ce00145a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C222 H166 Cu24 N10 O120'
_chemical_formula_sum            'C222 H166 Cu24 N10 O120'
_chemical_formula_weight         6418.60
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                110.166(4)
_cell_angle_beta                 112.898(3)
_cell_angle_gamma                102.544(2)
_cell_formula_units_Z            1
_cell_length_a                   21.4985(13)
_cell_length_b                   24.7145(14)
_cell_length_c                   24.8218(14)
_cell_measurement_reflns_used    51007
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.40
_cell_measurement_theta_min      1.60
_cell_volume                     10420.7(12)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex2
_computing_data_reduction        'Eval15, SADABS-2012/1'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2012)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.807
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.807
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            86010
_diffrn_reflns_point_group_measured_fraction_full 0.807
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.413
_diffrn_reflns_theta_min         1.601
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_description       needle
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.687
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1613
_refine_ls_number_reflns         30432
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1662P)^2^+3.2625P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.2456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20697
_reflns_number_total             30432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce00145a2.cif
_cod_data_source_block           l0417a
_cod_depositor_comments
'Adding full bibliography for 7215659--7215661.cif.'
_cod_original_cell_volume        10420.7(11)
_cod_database_code               7215661