Genuine supramolecular isomers based on Y-shaped pyridinedicarboxylate ligands with distinct topology: 2D 63layer, kgd layer to 3D rtl net
Hou, Juan-Juan; Li, Xiao-Qing; Tian, Bao-Qiang; Zhang, Xian-Ming; CrystEngComm 18 (2016) 2065–; doi:10.1039/C5CE02284C

data_7224049
_publ_section_title
;
 Genuine supramolecular isomers based on Y-shaped pyridinedicarboxylate
 ligands with distinct topology: 2D 63layer, kgd layer to 3D rtl net
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2065
_journal_paper_doi               10.1039/C5CE02284C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C13 H11 Co N O6'
_chemical_formula_weight         336.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/cc1k8gs2
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-20 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                74.095(4)
_cell_angle_beta                 83.775(4)
_cell_angle_gamma                84.040(4)
_cell_formula_units_Z            2
_cell_length_a                   6.4032(3)
_cell_length_b                   7.7936(3)
_cell_length_c                   12.7782(6)
_cell_measurement_reflns_used    2342
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9590
_cell_measurement_theta_min      2.7203
_cell_volume                     607.82(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4445
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.990
_diffrn_reflns_theta_min         2.726
_exptl_absorpt_coefficient_mu    1.442
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_description       plank
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.1366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2286
_reflns_number_total             2602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02284c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7224048--7224050.cif.'
_cod_original_cell_volume        607.81(5)
_cod_database_code               7224049
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.893
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              18935