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_7224050
_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   geom
_audit_block_doi                 10.5517/cc1k8gt3
_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                106.5880(10)
_cell_angle_beta                 96.0840(10)
_cell_angle_gamma                92.9930(10)
_cell_formula_units_Z            8
_cell_length_a                   6.4023(3)
_cell_length_b                   16.0344(6)
_cell_length_c                   25.6980(10)
_cell_measurement_temperature    273(2)
_cell_volume                     2504.62(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            14831
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.330
_exptl_absorpt_coefficient_mu    1.399
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         10595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+0.2082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8195
_reflns_number_total             10595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02284c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7224048--7224050.cif.'
_cod_database_code               7224050
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.598
_shelx_estimated_absorpt_t_max   0.873
_shelx_res_checksum              57701