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_7215660
_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         'C18 H12 Cu3 O18'
_chemical_formula_sum            'C18 H12 Cu3 O18'
_chemical_formula_weight         706.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.396(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9198(11)
_cell_length_b                   18.8335(14)
_cell_length_c                   12.6671(8)
_cell_measurement_reflns_used    13558
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.53
_cell_volume                     4509.7(5)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex2
_computing_data_reduction        'Eval14, Twinabs, Squeeze'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            75193
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Twinabs-2008/4
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         2.389
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         5351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+11.4856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                4804
_reflns_number_total             5351
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4ce00145a2.cif
_cod_data_source_block           l0109a
_cod_depositor_comments
'Adding full bibliography for 7215659--7215661.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7215660