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_7210899
_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            'C38 H50 Cu2 N6 O16'
_chemical_formula_weight         973.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-08-19 # Formatted by publCIF
;
_cell_angle_alpha                84.1010(10)
_cell_angle_beta                 78.4860(10)
_cell_angle_gamma                76.1720(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3498(7)
_cell_length_b                   10.8338(8)
_cell_length_c                   20.2124(15)
_cell_measurement_reflns_used    9660
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.25
_cell_volume                     2152.8(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35508
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.8583
_exptl_absorpt_correction_T_min  0.7648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         7929
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+2.0234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                6798
_reflns_number_total             7929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40889b.txt
_cod_data_source_block           p1b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210899