A difunctional azido-cobalt(ii) coordination polymer exhibiting slow magnetic relaxation behaviour and high-energy characteristics with good thermostability and insensitivity.
Ma, Xiaohui; Liu, Yaru; Song, Weiming; Wang, Zheng; Liu, Xiangyu; Xie, Gang; Chen, Sanping; Gao, Shengli; Dalton transactions (Cambridge, England : 2003) 47 (2018) 12092–12104; doi:10.1039/c8dt02335b

data_7047075
_publ_section_title
;
 A difunctional azido-cobalt(ii) coordination polymer exhibiting slow
 magnetic relaxation behaviour and high-energy characteristics with good
 thermostability and insensitivity.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12092
_journal_page_last               12104
_journal_paper_doi               10.1039/c8dt02335b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C26 H30 Co2 N22'
_chemical_formula_sum            'C26 H0 Co2 N22'
_chemical_formula_weight         738.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2013-11-28
_audit_creation_method
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
_audit_update_record
;
2018-02-01 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                78.651(4)
_cell_angle_beta                 76.368(5)
_cell_angle_gamma                75.469(5)
_cell_formula_units_Z            2
_cell_length_a                   11.2785(8)
_cell_length_b                   12.5927(7)
_cell_length_c                   12.8176(6)
_cell_measurement_reflns_used    4973
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.3970
_cell_measurement_theta_min      3.5930
_cell_volume                     1694.14(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXH (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9737
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0171834000
_diffrn_orient_matrix_UB_12      0.1061181000
_diffrn_orient_matrix_UB_13      -0.0834923000
_diffrn_orient_matrix_UB_21      0.1378389000
_diffrn_orient_matrix_UB_22      0.0039674000
_diffrn_orient_matrix_UB_23      -0.0107438000
_diffrn_orient_matrix_UB_31      0.0377063000
_diffrn_orient_matrix_UB_32      -0.0710545000
_diffrn_orient_matrix_UB_33      -0.0924338000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12613
_diffrn_reflns_theta_full        70.76
_diffrn_reflns_theta_max         70.76
_diffrn_reflns_theta_min         3.59
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.139
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.00074(17)
_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   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+2.0878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                5051
_reflns_number_total             6372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt02335b2.cif
_cod_data_source_block           1127-5
_cod_depositor_comments          'Adding full bibliography for 7047075.cif.'
_cod_original_cell_volume        1694.13(17)
_cod_database_code               7047075
_chemical_oxdiff_formula         'Co C H N O'
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B), C12(H12A,H12B), C20(H20A,H20B), C24(H24A,H24B),
 C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C8(H8), C9(H9), C4(H4), C16(H16), C17(H17), C3(H3),
 C18(H18), C5(H5), C15(H15), C2(H2)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C13(H13A,H13B,H13C)
;