Providing evidence for the requirements to achieve supramolecular materials based on metal‒nucleobase entities
Thomas-Gipson, Jintha; Beobide, Garikoitz; Castillo, Oscar; Luque, Antonio; Pascual-Colino, Jon; Pérez-Yáñez, Sonia; Román, Pascual; CrystEngComm 20 (2018) 2528–; doi:10.1039/C8CE00141C

data_7235087
_publ_section_title
;
 Providing evidence for the requirements to achieve supramolecular
 materials based on metal--nucleobase entities
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2528
_journal_paper_doi               10.1039/C8CE00141C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_iupac          '[Cu2(C5H5N5O)2(C5H6N5O)2Cl4(H2O)].[CuCl4]'
_chemical_formula_moiety         'C20 H24 Cl4 Cu2 N20 O5, Cl4 Cu'
_chemical_formula_sum            'C20 H24 Cl8 Cu3 N20 O5'
_chemical_formula_weight         1098.81
_chemical_name_systematic
bis(guanine-KN9)bis(guaninium-KN9)bis(mu-chlorido)bis(chlorido)aquadicopper(II)tetrachloridocuprate(II)
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_audit_update_record
;
2018-01-29 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                79.157(5)
_cell_angle_beta                 77.230(5)
_cell_angle_gamma                78.526(5)
_cell_formula_units_Z            1
_cell_length_a                   7.8461(5)
_cell_length_b                   8.7590(5)
_cell_length_c                   13.1716(8)
_cell_measurement_reflns_used    5843
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.292
_cell_measurement_theta_min      3.480
_cell_measurement_wavelength     1.54184
_cell_volume                     855.28(9)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5843
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.292
_diffrn_reflns_theta_min         3.480
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.550
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             547
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.017
_refine_diff_density_min         -1.916
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3345
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0974P)^2^+0.5245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                2607
_reflns_number_total             3345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00141c2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_Hall
;
-P 1
;
_cod_database_code               7235087
_shelx_res_checksum              52045