An interesting pseudo-honeycomb supramolecular arrangement obtained from the interaction between 4-aminosalicylic acid, trans-1,2-bis(4-pyridyl)ethylene and transition metal ions
Garcia, Humberto C.; Diniz, Renata; de Oliveira, Luiz Fernando C.; CrystEngComm 14 (2012) 1812–; doi:10.1039/c2ce05771a

data_7207386
_publ_section_title
;
 An interesting pseudo-honeycomb supramolecular arrangement obtained from
 the interaction between 4-aminosalicylic acid,
 trans-1,2-bis(4-pyridyl)ethylene and transition metal ions
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1812
_journal_paper_doi               10.1039/c2ce05771a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C12 H18 N2 O4 Co, 2(C7 H6 N O3), 4(H2 O)'
_chemical_formula_sum            'C26 H38 Co N4 O14'
_chemical_formula_weight         689.53
_chemical_name_common
;
tetraaquacobalt(ii)-trans-1,2-bis(4-pyridil) -ethylene bis-
aminosalicylate tetraahydrate
;
_chemical_name_systematic
;

tetraaquacobalt(II)-trans-1,2-bis(4-pyridil)
-ethylene bis-aminosalicylate tetraahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Octuber 10 14:05:31 2011'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.755(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7314(2)
_cell_length_b                   7.6426(2)
_cell_length_c                   14.8068(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.8388
_cell_measurement_theta_min      2.7649
_cell_volume                     1543.09(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.36 (release 16-03-2009 CrysAlis171 .NET)
(compiled Mar 16 2009,17:39:00)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.36 (release 16-03-2009 CrysAlis171 .NET)
(compiled Mar 16 2009,17:39:00)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.36 (release 16-03-2009 CrysAlis171 .NET)
(compiled Mar 16 2009,17:39:00)
;
_computing_molecular_graphics    'ORTEP 3 FOR WINDOWS (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7772
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing et al.,1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.87
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3165
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0922P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                2615
_reflns_number_total             3166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce05771a.txt
_cod_data_source_block           ASBPECO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7207386