Isomer dependent self-penetrated topologies and cluster subunits in copper phenylenediacetate coordination polymers with flexible dipyridyl ligands
Sposato, Laura K.; Nettleman, Joseph A.; LaDuca, Robert L.; CrystEngComm 12 (2010) 2374–; doi:10.1039/b926914b

data_7212409
_publ_section_title
;
 Isomer dependent self-penetrated topologies and cluster subunits in
 copper phenylenediacetate coordination polymers with flexible dipyridyl
 ligands
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2374
_journal_paper_doi               10.1039/b926914b
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C33 H30 Cu2 N2 O8'
_chemical_formula_weight         709.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
;
2009-10-15 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.283(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.3822(19)
_cell_length_b                   12.6226(10)
_cell_length_c                   10.0392(8)
_cell_measurement_reflns_used    20584
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.33
_cell_volume                     3076.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.970
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20584
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.438
_exptl_absorpt_correction_T_max  0.6993
_exptl_absorpt_correction_T_min  0.5305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+5.6541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                4465
_reflns_number_total             5501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926914b.txt
_cod_data_source_block           p21c
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7212409