Crystal engineering with coordination compounds of NiII, CoII, and CrIII bearing dipicolinic acid driven by the nature of the noncovalent interactions
Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; Karrabi, Zahra; Molčanov, Krešimir; Eydizadeh, Ehsan; Mague, Joel T.; Bauzá, Antonio; Frontera, Antonio; CrystEngComm 16 (2014) 5352–; doi:10.1039/c4ce00325j

data_7235401
_publ_section_title
;
 Crystal engineering with coordination compounds of NiII, CoII, and CrIII
 bearing dipicolinic acid driven by the nature of the noncovalent
 interactions
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              5352
_journal_paper_doi               10.1039/c4ce00325j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'2(C14 H6 Cr N2 O8), 2(C13 H11 N2), 6(H2 O), 0.55(O), H'
_chemical_formula_sum            'C54 H47 Cr2 N8 O22.55'
_chemical_formula_weight         1272.76
_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'
_audit_creation_date             2013-04-18
_audit_creation_method
;
  Olex2 1.2
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_cell_angle_alpha                90
_cell_angle_beta                 119.555(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.1399(9)
_cell_length_b                   9.6985(2)
_cell_length_c                   18.5587(5)
_cell_measurement_reflns_used    8987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.7516
_cell_measurement_theta_min      2.8889
_cell_volume                     5501.9(3)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'CCD, \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15534
_diffrn_reflns_theta_full        75.94
_diffrn_reflns_theta_max         75.94
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    4.051
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.48837
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2621.6
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5685
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.9007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.108
_reflns_number_gt                5186
_reflns_number_total             5685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00325j1.cif
_cod_data_source_block           iran-ee-1
_cod_original_cell_volume        5501.9(2)
_cod_database_code               7235401