Structure of a Porous Cu2(pzdc)2(bpp) (pzdc: Pyrazine-2,3-dicarboxylate, bpp: 1,3-Bis(4-pyridyl)propane) Coordination Polymer and Flexibility upon Concomitant Hysteretic CO2Adsorption
Hernández-Maldonado, Arturo J.; Arrieta-Pérez, Rodinson R.; Primera-Pedrozo, José N.; Exley, Jason; Crystal Growth & Design 15 (2015) 4123–; doi:10.1021/acs.cgd.5b00728

data_4516375
_publ_section_title
;
 Structure of a Porous Cu2(pzdc)2(bpp) (pzdc: Pyrazine-2,3-dicarboxylate,
 bpp: 1,3-Bis(4-pyridyl)propane) Coordination Polymer and Flexibility upon
 Concomitant Hysteretic CO2Adsorption
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4123
_journal_paper_doi               10.1021/acs.cgd.5b00728
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety
'(Cu 2+)2, (C6H2N2O4 2-)2, (C13H14N2), 4(O 2-)'
_chemical_formula_sum            'C25 H18 Cu2 N6 O12'
_chemical_formula_weight         721.55
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.28(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   13.300(3)
_cell_length_b                   13.112(7)
_cell_length_c                   10.808(5)
_cell_measurement_temperature    298
_cell_volume                     1848.4(14)
_computing_structure_refinement  EXPGUI+GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Rigaku Ultima III'
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'X-ray tube'
_exptl_absorpt_coefficient_mu    1.935
_exptl_crystal_colour            'Light Blue'
_exptl_crystal_density_diffrn    1.296
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        50.0
_pd_meas_2theta_range_min        2.0
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        50.00954
_pd_proc_2theta_range_min        2.00954
_pd_proc_ls_prof_R_factor        0.1110
_pd_proc_ls_prof_wR_expected     0.0117
_pd_proc_ls_prof_wR_factor       0.1502
_refine_ls_goodness_of_fit_all   12.88
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_restraints     82
_refine_ls_R_Fsqd_factor         0.26184
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        2.335
_reflns_d_resolution_low         13.043
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              -7
_reflns_number_total             316
_cod_data_source_file            cg5b00728_si_001.cif
_cod_data_source_block           '[Cu2(pzdc)2(bpp)]'
_cod_original_cell_volume        1848.5(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4516375