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_7224048
_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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc1k8gr1
_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                90
_cell_angle_beta                 104.205(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.876(2)
_cell_length_b                   12.212(2)
_cell_length_c                   7.7376(15)
_cell_measurement_reflns_used    945
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9464
_cell_measurement_theta_min      2.7100
_cell_volume                     1271.1(4)
_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 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3844
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         3.029
_exptl_absorpt_coefficient_mu    1.379
_exptl_crystal_colour            pinkish
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_description       sheet
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.251
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0925P)^2^+3.5210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1713
_reflns_number_total             2496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02284c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7224048--7224050.cif.'
_cod_database_code               7224048
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.675
_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              4717