Cu-PDC-bpa solid coordination frameworks (PDC=2,5-pyrindinedicarboxylate; bpa=1,2-DI(4-pyridil)ethane)): 2D and 3D structural flexibility producing a 3-c herringbone array next to ideal
Llano-Tomé, Francisco; Bazán, Begoña; Urtiaga, Miren-Karmele; Barandika, Gotzone; Antonia Señarís-Rodríguez, M.; Sánchez-Andújar, Manuel; Arriortua, María-Isabel; Journal of Solid State Chemistry 230 (2015) 191–198; doi:10.1016/j.jssc.2015.06.039

data_1561795
_publ_section_title
;
 Cu-PDC-bpa solid coordination frameworks (PDC=2,5-pyrindinedicarboxylate;
 bpa=1,2-DI(4-pyridil)ethane)): 2D and 3D structural flexibility producing
 a 3-c herringbone array next to ideal
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              191
_journal_page_last               198
_journal_paper_doi               10.1016/j.jssc.2015.06.039
_journal_volume                  230
_journal_year                    2015
_chemical_formula_moiety         '2(C13 H11 Cu N2 O5), 2(H2O3.5)'
_chemical_formula_sum            'C26 H36 Cu2 N4 O17'
_chemical_formula_weight         803.67
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 108.692(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8827(5)
_cell_length_b                   9.8114(2)
_cell_length_c                   19.5013(4)
_cell_measurement_reflns_used    6467
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4242
_cell_measurement_theta_min      1.8173
_cell_measurement_wavelength     0.71073
_cell_volume                     3422.36(15)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2439
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0246494
_diffrn_orient_matrix_UB_12      0.0474358
_diffrn_orient_matrix_UB_13      0.0231643
_diffrn_orient_matrix_UB_21      -0.0300014
_diffrn_orient_matrix_UB_22      0.0260125
_diffrn_orient_matrix_UB_23      0.010602
_diffrn_orient_matrix_UB_31      0.008133
_diffrn_orient_matrix_UB_32      -0.0479617
_diffrn_orient_matrix_UB_33      0.0286849
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.031
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12908
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.4
_diffrn_reflns_theta_min         2.2
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      1.58(5)
_exptl_crystal_density_method    Flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.1809
_exptl_crystal_size_mid          0.1628
_exptl_crystal_size_min          0.1293
_refine_diff_density_max         1.451
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3878
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+9.9119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                3360
_reflns_number_total             3878
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            JSSC-2015-230-191.cif
_cod_data_source_block           fll377ver
_cod_original_cell_volume        3422.36(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1561795