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_7235394
_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         'C32 H28 Cu3 N8 O16, C2 H10 N2, 4(H2 O)'
_chemical_formula_sum            'C34 H46 Cu3 N10 O20'
_chemical_formula_weight         1105.43
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.44(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.152(2)
_cell_length_b                   20.538(5)
_cell_length_c                   12.736(3)
_cell_measurement_reflns_used    8052
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.45
_cell_measurement_theta_min      2.55
_cell_volume                     2128.5(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XPW (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35349
_diffrn_reflns_theta_full        35.17
_diffrn_reflns_theta_max         35.17
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.5825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1134
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         9453
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.1097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                6734
_reflns_number_total             9453
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce00003j1.cif
_cod_data_source_block           m+p21n
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2128.5(10)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7235394