CuII‒PDC-bpe frameworks (PDC = 2,5-pyridinedicarboxylate, bpe = 1,2-di(4-pyridyl)ethylene): mapping of herringbone-type structures
Llano-Tomé, Francisco; Bazán, Begoña; Urtiaga, Miren-Karmele; Barandika, Gotzone; Lezama, Luis; Arriortua, María-Isabel; CrystEngComm 16 (2014) 8726–; doi:10.1039/C4CE00989D

data_7217172
_publ_section_title
;
 CuII--PDC-bpe frameworks (PDC = 2,5-pyridinedicarboxylate, bpe =
 1,2-di(4-pyridyl)ethylene): mapping of herringbone-type structures
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              8726
_journal_paper_doi               10.1039/C4CE00989D
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C13 H10 Cu N2 O5, O2 '
_chemical_formula_sum            'C13 H10 Cu N2 O7'
_chemical_formula_weight         369.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2014-04-10T11:26:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.037(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3256(3)
_cell_length_b                   8.9352(2)
_cell_length_c                   15.1672(4)
_cell_measurement_reflns_used    4407
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.7561
_cell_measurement_theta_min      2.9152
_cell_measurement_wavelength     1.54184
_cell_volume                     1532.71(7)
_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, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4023
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0249575
_diffrn_orient_matrix_UB_12      0.0352664
_diffrn_orient_matrix_UB_13      -0.0986537
_diffrn_orient_matrix_UB_21      -0.1311278
_diffrn_orient_matrix_UB_22      -0.0408416
_diffrn_orient_matrix_UB_23      0.0082853
_diffrn_orient_matrix_UB_31      -0.027237
_diffrn_orient_matrix_UB_32      0.1637626
_diffrn_orient_matrix_UB_33      0.0232743
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11213
_diffrn_reflns_theta_full        67.48
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         4.75
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.38
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.845
_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            green
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      1.61(5)
_exptl_crystal_density_method    Flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.1162
_exptl_crystal_size_mid          0.0696
_exptl_crystal_size_min          0.0299
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2757
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0996P)^2^+1.9678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                2434
_reflns_number_total             2757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00989d2.cif
_cod_data_source_block           fll797
_cod_depositor_comments
'Adding full bibliography for 7217171--7217172.cif.'
_cod_database_code               7217172