From 7-azaindole to adenine: molecular recognition aspects on mixed-ligand Cu(ii) complexes with deaza-adenine ligands.
Domínguez-Martín, Alicia; Choquesillo-Lazarte, Duane; Dobado, Jose A.; Vidal, Isaac; Lezama, Luis; González-Pérez, Josefa María; Castiñeiras, Alfonso; Niclós-Gutiérrez, Juan; Dalton transactions (Cambridge, England : 2003) 42 (2013) 6119–6130; doi:10.1039/c2dt32191b

data_7021065
_publ_section_title
;
 From 7-azaindole to adenine: molecular recognition aspects on
 mixed-ligand Cu(ii) complexes with deaza-adenine ligands.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6119
_journal_page_last               6130
_journal_paper_doi               10.1039/c2dt32191b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C18 H19 Cu N5 O4'
_chemical_formula_sum            'C18 H19 Cu N5 O4'
_chemical_formula_weight         432.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.342(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8187(3)
_cell_length_b                   24.1440(10)
_cell_length_c                   8.9808(3)
_cell_measurement_reflns_used    6924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.605
_cell_measurement_theta_min      2.463
_cell_volume                     1792.93(12)
_computing_cell_refinement       'APEX2 sOFTWARE (bRUKER, 2011)'
_computing_data_collection       'APEX2 sOFTWARE (bRUKER, 2011)'
_computing_data_reduction        'APEX2 sOFTWARE (bRUKER, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            31679
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_T_max  0.9633
_exptl_absorpt_correction_T_min  0.4371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+4.4521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                2941
_reflns_number_total             3659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32191b.txt
_cod_data_source_block           C613_Comp.10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1792.93(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7021065