Two-Dimensional Coordination Polymers Constructed Using, Simultaneously, Linear and Angular Spacers and Cobalt(II) Nodes. New Examples of Networks of Single-Ion Magnets.
Ion, Adrian E.; Nica, Simona; Madalan, Augustin M.; Shova, Sergiu; Vallejo, Julia; Julve, Miguel; Lloret, Francesc; Andruh, Marius; Inorganic chemistry 54 (2015) 16–18; doi:10.1021/ic5025197

data_4341951
_publ_section_title
;
 Two-Dimensional Coordination Polymers Constructed Using, Simultaneously,
 Linear and Angular Spacers and Cobalt(II) Nodes. New Examples of Networks
 of Single-Ion Magnets.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              16
_journal_page_last               18
_journal_paper_doi               10.1021/ic5025197
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C31 H26 Co N6 O S2, 0.25(H2 O)'
_chemical_formula_sum            'C31 H27.6 Co N6 O1.8 S2'
_chemical_formula_weight         636.04
_chemical_name_systematic
;
 ? 
;
_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'
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-10-08
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.787(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6325(18)
_cell_length_b                   19.4810(13)
_cell_length_c                   10.404(3)
_cell_measurement_reflns_used    3405
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2185
_cell_measurement_theta_min      2.3280
_cell_volume                     3763.3(12)
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -12.00   15.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8565  -99.0000 -180.0000 27

  2 omega  -49.00   60.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6690  -19.0000  150.0000 109

  3 omega  -53.00   35.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6690  -27.0000   84.0000 88

  4 omega  -10.00   29.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6690   77.0000 -180.0000 39

  5 omega   35.00   96.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6690  178.0000   90.0000 61
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0343540000
_diffrn_orient_matrix_UB_12      0.0122798000
_diffrn_orient_matrix_UB_13      0.0135088000
_diffrn_orient_matrix_UB_21      -0.0123912000
_diffrn_orient_matrix_UB_22      -0.0037750000
_diffrn_orient_matrix_UB_23      -0.0662298000
_diffrn_orient_matrix_UB_31      -0.0110907000
_diffrn_orient_matrix_UB_32      -0.0339636000
_diffrn_orient_matrix_UB_33      0.0126394000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.1201
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23326
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.41
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         7655
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.2168
_reflns_number_gt                3660
_reflns_number_total             7655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5025197_si_002.cif
_cod_data_source_block           shi_887_1
_cod_depositor_comments
'Adding full bibliography for 4341951--4341952.cif.'
_cod_original_cell_volume        3763.2(12)
_cod_original_formula_sum        'C31 H27.60 Co N6 O1.80 S2'
_cod_database_code               4341951
_chemical_oxdiff_formula         'C20 H20 O8 Cl2 Eu1 Ni1'
_chemical_oxdiff_usercomment     'proba necunoscuta Marius_1'
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N6-C23 \\sim N6-C22
 with sigma of 0.01
3. Others
 Fixed Sof: C25(0.5) S1(0.5) C25X(0.5) S1X(0.5) O2W(0.25) H2WA(0.25) H2WB(0.25)
4.a Riding coordinates:
 O2W(H2WA,H2WB)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31)
4.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_olex2_submission_special_instructions 'No special instructions were received'