Unprecedented 1D alternate Co5 chain and discrete Co3 unit embedded in a 3D framework exhibiting slow magnetic relaxation behaviour
Liu, Bo; Liu, Bin; Pang, Lingyan; Yang, Guoping; Cui, Lin; Wang, Yao-Yu; Shi, Qizhen; CrystEngComm 15 (2013) 5205–; doi:10.1039/c3ce40373d

data_7209919
_publ_section_title
;
 Unprecedented 1D alternate Co5 chain and discrete Co3 unit embedded in a
 3D framework exhibiting slow magnetic relaxation behaviour
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5205
_journal_paper_doi               10.1039/c3ce40373d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C54 H36 Co4 N4 O14'
_chemical_formula_weight         1200.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.625(2)
_cell_angle_beta                 95.964(2)
_cell_angle_gamma                98.671(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1571(10)
_cell_length_b                   14.7919(18)
_cell_length_c                   20.877(3)
_cell_measurement_reflns_used    2004
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.706
_cell_measurement_theta_min      2.56
_cell_volume                     2328.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12213
_diffrn_reflns_theta_full        25.53
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_T_max  0.8784
_exptl_absorpt_correction_T_min  0.8310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         8511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0821P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                5629
_reflns_number_total             8511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40373d.txt
_cod_data_source_block           Complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        C54H36Co4N4O14
_cod_database_code               7209919