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_7212336
_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            'C42 H75 Cl Co N8 O21'
_chemical_formula_weight         1122.47
_chemical_name_systematic
;
?
;
_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
;
2009-10-19 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.8500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.323(2)
_cell_length_b                   9.3186(6)
_cell_length_c                   37.814(3)
_cell_measurement_reflns_used    10313
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      1.13
_cell_volume                     11238.0(13)
_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_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  0.0972
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10313
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_correction_T_min  0.8469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         10313
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.1038
_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^)+(0.1397P)^2^+67.6513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2909
_refine_ls_wR_factor_ref         0.3048
_reflns_number_gt                6614
_reflns_number_total             10313
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b925239h.txt
_cod_data_source_block           c2c
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7212336