Guanine-copper coordination polymers: crystal analysis and application as thin film precursors.
Nagapradeep, N.; Venkatesh, V.; Tripathi, S. K.; Verma, Sandeep; Dalton transactions (Cambridge, England : 2003) 43 (2014) 1744–1752; doi:10.1039/c3dt52415a

data_7028362
_publ_section_title
;
 Guanine-copper coordination polymers: crystal analysis and application as
 thin film precursors.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1744
_journal_page_last               1752
_journal_paper_doi               10.1039/c3dt52415a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C48 H54 Cl6 Cu3 N30 O6, 4(C H4 O)'
_chemical_formula_sum            'C52 H70 Cl6 Cu3 N30 O10'
_chemical_formula_weight         1678.70
_chemical_name_common            9-allylguanine+CuCl2
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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-97
_cell_angle_alpha                74.604(3)
_cell_angle_beta                 78.168(2)
_cell_angle_gamma                87.898(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0805(12)
_cell_length_b                   10.2327(12)
_cell_length_c                   17.619(2)
_cell_measurement_reflns_used    6571
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.06
_cell_volume                     1714.7(3)
_computing_cell_refinement       'SMART 5.628 (Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker, 2003)'
_computing_molecular_graphics    'diamond 3.1d'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir92
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9545
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.7904
_exptl_absorpt_correction_T_min  0.7644
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             861
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0972P)^2^+0.7134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                5685
_reflns_number_total             6571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52415a.txt
_cod_data_source_block           Complex3
_cod_original_cell_volume        1714.6(4)
_cod_database_code               7028362