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_7239636
_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            'C12 H18 N5 Na O8 S'
_chemical_formula_weight         415.36
_chemical_name_common            rgtm30m
_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
_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                90
_cell_angle_beta                 90.853(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7666(7)
_cell_length_b                   10.5350(9)
_cell_length_c                   20.5005(17)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.8317
_cell_measurement_theta_min      3.2539
_cell_volume                     1677.2(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_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    'XT, VERSION 2014/5'
_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  0.1180
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3993
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         2.62
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_process_details
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.569
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3993
_refine_ls_number_restraints     346
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0311P)^2^+4.9699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                3491
_reflns_number_total             3993
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01437c2.cif
_cod_data_source_block           rgtm30t2
_cod_depositor_comments
;Adding full bibliography for 7239634--7239636.cif.

 Adding full bibliography for 7239634--7239636.cif.
;
_cod_database_code               7239636
_shelx_res_checksum              18535