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_7243694
_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            'C57 H67 Cu2 N11 O21'
_chemical_formula_weight         1369.29
_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'
_atom_sites_solution_hydrogens   mixed
_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                 103.5880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4117(12)
_cell_length_b                   11.5851(6)
_cell_length_c                   25.3771(14)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.70
_cell_volume                     6118.8(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            128836
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.434
_diffrn_reflns_theta_min         1.651
_exptl_absorpt_coefficient_mu    0.782
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   0.995
_exptl_transmission_factor_min   0.950
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         15369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+5.2484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1023
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11842
_reflns_number_total             15369
_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\Cumof\spe2
_cod_depositor_comments
'Adding full bibliography for 7243694--7243695.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243694
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              31702