Salicylaldehydate coordinated two-dimensional-conjugated metal–organic frameworks
Mohammed, Abdul Khayum; Pena-Sánchez, Pilar; Pandikassala, Ajmal; Gaber, Safa; AlKhoori, Ayesha A.; Skorjanc, Tina; Polychronopoulou, Kyriaki; Kurungot, Sreekumar; Gándara, Felipe; Shetty, Dinesh; Chemical Communications 59 (2023) 2608–2611; doi:10.1039/D2CC06283F

data_7131251
_publ_section_title
;
 Salicylaldehydate coordinated two-dimensional-conjugated metal--organic
 frameworks
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              2608
_journal_page_last               2611
_journal_paper_doi               10.1039/D2CC06283F
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C14 H20 Cd N2 O4, 2(H2 O)'
_chemical_formula_sum            'C14 H24 Cd N2 O6'
_chemical_formula_weight         428.75
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1pz72z
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-10-04 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.3968(17)
_cell_length_b                   16.3968(17)
_cell_length_c                   14.4171(12)
_cell_measurement_reflns_used    3659
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.20
_cell_volume                     3356.8(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'supernova (Mo) X-ray source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.1219
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6987
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         3.169
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crysalispro
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.591
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details
;
 Flack x determined using 705 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1190P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.2152
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_full    0.857
_reflns_Friedel_fraction_max     0.857
_reflns_number_gt                2699
_reflns_number_total             3659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06283f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7131251--7131256.cif.'
_cod_original_cell_volume        3356.8(8)
_cod_database_code               7131251
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.795
_shelx_estimated_absorpt_t_max   0.818
_shelx_res_checksum              57116
_shelx_hkl_checksum              73292