Crystalline Cu(ii) metal–organic frameworks based on a carboxamide pincer ligand and an NCONCON–Pd(ii) pincer complex
Malaza, Siphelele S. P.; Mehlana, Gift; Cheung, Ocean; Hunter, Roger; Makhubela, Banothile C. E.; CrystEngComm 23 (2021) 7418–7424; doi:10.1039/D1CE00999K

data_7243695
_publ_section_title
;
 Crystalline Cu(ii) metal--organic frameworks based on a carboxamide
 pincer ligand and an NCONCON--Pd(ii) pincer complex
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              7418
_journal_page_last               7424
_journal_paper_doi               10.1039/D1CE00999K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C50 H40 Cu2 N8 O16 Pd2'
_chemical_formula_weight         1348.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-03-01 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.440(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6662(2)
_cell_length_b                   20.91510(10)
_cell_length_c                   18.3648(2)
_cell_measurement_reflns_used    11270
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.70
_cell_volume                     6703.97(16)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34584
_diffrn_reflns_point_group_measured_fraction_full 0.871
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.125
_diffrn_reflns_theta_min         3.298
_exptl_absorpt_coefficient_mu    5.496
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   0.995
_exptl_transmission_factor_min   0.955
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Flack x determined using 4400 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.379(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         11270
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+45.1921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_full    0.752
_reflns_Friedel_fraction_max     0.721
_reflns_number_gt                10981
_reflns_number_total             11270
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00999k2.cif
_cod_data_source_block
C:\Users\GIFTME~1\DOCUME~1\MYPHDS~1\Sphe\Sphe\bm41_sq
_cod_depositor_comments
'Adding full bibliography for 7243694--7243695.cif.'
_cod_original_cell_volume        6703.96(15)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7243695
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              38501
_shelx_fab_checksum              80963