On the importance of non covalent interactions in the structure of coordination Cu(ii) and Co(ii) complexes of pyrazine- and pyridine-dicarboxylic acid derivatives: experimental and theoretical views
Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; Bauzá, Antonio; Zarghami, Sara; Ballester, Pablo; Mague, Joel T.; Frontera, Antonio; CrystEngComm 16 (2014) 6149–; doi:10.1039/C4CE00003J

data_7235395
_publ_section_title
;
 On the importance of non covalent interactions in the structure of
 coordination Cu(ii) and Co(ii) complexes of pyrazine- and
 pyridine-dicarboxylic acid derivatives: experimental and theoretical
 views
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              6149
_journal_paper_doi               10.1039/C4CE00003J
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C12 H12 Cu N4 O6, H2 O'
_chemical_formula_sum            'C12 H14 Cu N4 O7'
_chemical_formula_weight         389.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.123(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.986(2)
_cell_length_b                   7.6602(14)
_cell_length_c                   15.750(3)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      29.1152
_cell_measurement_theta_min      2.9585
_cell_volume                     1442.3(5)
_computing_cell_refinement       '<i>SAINT</i> (Bruker AXS, 2012a)'
_computing_data_collection       '<i>APEX2</i> (Bruker AXS, 2012)'
_computing_data_reduction        '<i>SAINT</i> (Bruker AXS, 2012a)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker AXS, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25054
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         2.59
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker Smart APEX'
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Bruker AXS, 2012b)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slab
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0414P)^2^+1.1686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                3430
_reflns_number_total             3804
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce00003j1.cif
_cod_data_source_block           JTM390_0m
_cod_database_code               7235395