Divalent copper trans-1,4-cyclohexanedicarboxylate coordination polymers with isomeric dipyridylamide ligands: new pillared and self-penetrated binodal networks
Qiblawi, Sultan H.; Pochodylo, Amy L.; LaDuca, Robert L.; CrystEngComm 15 (2013) 8979–; doi:10.1039/c3ce40889b

data_7210898
_publ_section_title
;
 Divalent copper trans-1,4-cyclohexanedicarboxylate coordination polymers
 with isomeric dipyridylamide ligands: new pillared and self-penetrated
 binodal networks
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              8979
_journal_paper_doi               10.1039/c3ce40889b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C19 H19 Cu N3 O5'
_chemical_formula_weight         432.91
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-11-06 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.253(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.241(5)
_cell_length_b                   8.9299(18)
_cell_length_c                   21.092(4)
_cell_measurement_reflns_used    5588
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.54
_cell_volume                     3757.0(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14618
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.9208
_exptl_absorpt_correction_T_min  0.7417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3450
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+8.8489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                2717
_reflns_number_total             3450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40889b.txt
_cod_data_source_block           c2c
_cod_original_cell_volume        3757.1(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7210898