Metal‒organic architectures driven by a multifunctional 6-aminouracil spacer: structures, noncovalent interactions, and conductivity
Purkayastha, Atanu; Dhar, Sourab; Mondal, Suvra Prakash; Franconetti, Antonio; Frontera, Antonio; Ganguly, Rakesh; Kirillov, Alexander M.; Misra, Tarun Kumar; CrystEngComm 22 (2020) 829–840; doi:10.1039/C9CE01437C

data_7239634
_publ_section_title
;
 Metal--organic architectures driven by a multifunctional 6-aminouracil
 spacer: structures, noncovalent interactions, and conductivity
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              829
_journal_page_last               840
_journal_paper_doi               10.1039/C9CE01437C
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C24 H50 N10 Na2 Ni O24 S2'
_chemical_formula_weight         1031.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_update_record
;
2019-12-14 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                78.8978(11)
_cell_angle_beta                 79.5625(10)
_cell_angle_gamma                88.0006(11)
_cell_formula_units_Z            1
_cell_length_a                   8.1407(3)
_cell_length_b                   8.7295(3)
_cell_length_c                   15.6983(5)
_cell_measurement_reflns_used    408
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      29.7054
_cell_measurement_theta_min      2.3568
_cell_volume                     1076.60(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2018)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2018)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Bruker AXS Inc., 2018)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24096
_diffrn_reflns_theta_full        31.11
_diffrn_reflns_theta_max         31.11
_diffrn_reflns_theta_min         2.38
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   'Numerical Mu Calculated'
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6860
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.8396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                5782
_reflns_number_total             6860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01437c2.cif
_cod_data_source_block           rgtm29m
_cod_depositor_comments
;Adding full bibliography for 7239634--7239636.cif.

 Adding full bibliography for 7239634--7239636.cif.
;
_cod_database_code               7239634
_shelx_res_checksum              85548