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_7235396
_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         'C6 H6 Co N2, 2(H2 O)'
_chemical_formula_sum            'C6 H10 Co N2 O8'
_chemical_formula_weight         297.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 111.118(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5445(4)
_cell_length_b                   7.3874(3)
_cell_length_c                   11.8763(6)
_cell_measurement_reflns_used    7909
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      69.6724
_cell_measurement_theta_min      3.9902
_cell_volume                     1026.68(7)
_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  '<i>SHELXL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8419
_diffrn_reflns_theta_full        69.67
_diffrn_reflns_theta_max         69.67
_diffrn_reflns_theta_min         7.09
_diffrn_source                   'INCOATEC I\mS micro-focus source'
_exptl_absorpt_coefficient_mu    13.529
_exptl_absorpt_correction_T_max  0.41
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Bruker AXS, 2012b)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.283
_refine_ls_extinction_coef       0.00235(19)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0291P)^2^+1.4473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                937
_reflns_number_total             951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00003j1.cif
_cod_data_source_block           jtm389_1m
_cod_database_code               7235396