Crystal engineering with coordination compounds of 2,6-dicarboxy-4-hydroxypyridine and 9-aminoacridine fragments driven by different nature of the face-to-face π⋯π stacking
Eshtiagh-Hosseini, Hossein; Mirzaei, Masoud; Zarghami, Sara; Bauzá, Antonio; Frontera, Antonio; Mague, Joel T.; Habibi, Morteza; Shamsipur, Mojtaba; CrystEngComm 16 (2014) 1359–; doi:10.1039/c3ce41730a

data_7213653
_publ_section_title
;
 Crystal engineering with coordination compounds of
 2,6-dicarboxy-4-hydroxypyridine and 9-aminoacridine fragments driven by
 different nature of the face-to-face \p&#x22EF;\p stacking
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1359
_journal_paper_doi               10.1039/c3ce41730a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C14 H6 Cd N2 O10, 2(C13, H11 N2), 4(H2 O)'
_chemical_formula_sum            'C40 H36 Cd N6 O14'
_chemical_formula_weight         937.15
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.967(1)
_cell_angle_beta                 115.126(1)
_cell_angle_gamma                94.003(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0580(12)
_cell_length_b                   13.9067(14)
_cell_length_c                   14.0032(15)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.10
_cell_measurement_theta_min      2.32
_cell_volume                     1897.1(3)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS, 2009)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2010)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2012)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w 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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33817
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.8716
_exptl_absorpt_correction_T_min  0.7218
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+1.7530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                9056
_reflns_number_total             9618
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce41730a.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7213653