Amino decorated adenine based metal-organic framework for multi-faceted applications.
Eskemech, Alehegn; Gambhir, Diksha; Kaur, Harpreet; Karmakar, Anirban; Koner, Rik Rani; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt00473b

data_7713212
_publ_section_title
;
 Amino decorated adenine based metal-organic framework for multi-faceted
 applications.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00473b
_journal_year                    2023
_chemical_formula_sum            'C62 H52 N34 O20 Zn7'
_chemical_formula_weight         2050.96
_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
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2022-07-08 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                104.144(5)
_cell_angle_beta                 98.797(5)
_cell_angle_gamma                94.930(4)
_cell_formula_units_Z            1
_cell_length_a                   12.0452(7)
_cell_length_b                   14.2181(7)
_cell_length_c                   18.0667(11)
_cell_measurement_reflns_used    6035
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.9130
_cell_measurement_theta_min      3.5450
_cell_volume                     2940.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.772
_diffrn_measured_fraction_theta_max 0.786
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.772
_diffrn_reflns_Laue_measured_fraction_max 0.786
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12765
_diffrn_reflns_point_group_measured_fraction_full 0.772
_diffrn_reflns_point_group_measured_fraction_max 0.786
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.915
_diffrn_reflns_theta_min         3.232
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.095
_exptl_absorpt_correction_T_max  0.7
_exptl_absorpt_correction_T_min  0.5
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         8227
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0628P)^2^+0.8754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7070
_reflns_number_total             8227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00473b2.cif
_cod_data_source_block           shelx
_cod_database_code               7713212
_shelx_estimated_absorpt_t_min   0.563
_shelx_estimated_absorpt_t_max   0.787
_shelxl_version_number           2014/6
_shelx_res_checksum              80429
_shelx_hkl_checksum              6043
_shelx_fab_checksum              58909