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_1561794
_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         'C26 H22 Cu2 N4 O10, C3 H7 N O, 3(H2 O)'
_chemical_formula_sum            'C29 H35 Cu2 N5 O14'
_chemical_formula_weight         804.7
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.7080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.47950(10)
_cell_length_b                   8.88620(10)
_cell_length_c                   15.96480(10)
_cell_measurement_reflns_used    20551
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.1587
_cell_measurement_theta_min      2.7713
_cell_measurement_wavelength     1.5418
_cell_volume                     1625.15(3)
_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 5.2012
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1091023
_diffrn_orient_matrix_UB_12      -0.0671957
_diffrn_orient_matrix_UB_13      0.0472953
_diffrn_orient_matrix_UB_21      -0.0008899
_diffrn_orient_matrix_UB_22      0.1286661
_diffrn_orient_matrix_UB_23      0.0645906
_diffrn_orient_matrix_UB_31      -0.0786313
_diffrn_orient_matrix_UB_32      -0.0947375
_diffrn_orient_matrix_UB_33      0.054259
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27613
_diffrn_reflns_theta_full        76.35
_diffrn_reflns_theta_max         76.35
_diffrn_reflns_theta_min         4.61
_exptl_absorpt_coefficient_mu    2.3
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.94175
_exptl_absorpt_correction_type   multi-scan
_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)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      1.68(5)
_exptl_crystal_density_method    Flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.1032
_exptl_crystal_size_mid          0.0776
_exptl_crystal_size_min          0.0673
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.203(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6660
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0242
_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^)+(0.0452P)^2^+0.6679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                6564
_reflns_number_total             6660
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            JSSC-2015-230-191.cif
_cod_data_source_block           fll396
_cod_database_code               1561794