Cobalt phenylenediacetate coordination polymers containing long-spanning dipyridyl ligands: rectangular grid, primitive cubic, and 5-connected Archimedean layered net topologies
Blake, Karyn M.; Johnston, Lindsey L.; Nettleman, Joseph H.; Supkowski, Ronald M.; LaDuca, Robert L.; CrystEngComm 12 (2010) 1927–; doi:10.1039/b925239h

data_7212334
_publ_section_title
;
 Cobalt phenylenediacetate coordination polymers containing long-spanning
 dipyridyl ligands: rectangular grid, primitive cubic, and 5-connected
 Archimedean layered net topologies
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1927
_journal_paper_doi               10.1039/b925239h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C26 H28 Co N4 O4'
_chemical_formula_weight         519.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.425(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.057(4)
_cell_length_b                   9.896(2)
_cell_length_c                   16.909(4)
_cell_measurement_reflns_used    26545
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.61
_cell_volume                     2428.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.938
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26545
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0355P)^2^+1.7760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                4352
_reflns_number_total             5641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925239h.txt
_cod_data_source_block           p21n
_cod_original_cell_volume        2428.9(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7212334