One-dimensional cobalt(ii) coordination polymer featuring single-ion-magnet-type field-induced slow magnetic relaxation
Liu, Xiangyu; Ma, Xiufang; Cen, Peipei; An, Fengqing; Wang, Zheng; Song, Weiming; Zhang, Yi-Quan; New Journal of Chemistry 42 (2018) 9612–; doi:10.1039/C8NJ01236A

data_7057295
_publ_section_title
;
 One-dimensional cobalt(ii) coordination polymer featuring
 single-ion-magnet-type field-induced slow magnetic relaxation
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9612
_journal_paper_doi               10.1039/C8NJ01236A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C32 H32 Co N8 O6, 2(H2 O)'
_chemical_formula_sum            'C32 H36 Co N8 O8'
_chemical_formula_weight         719.62
_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   mixed
_audit_creation_date             2015-12-03
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2018-02-01 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                74.149(5)
_cell_angle_beta                 89.728(5)
_cell_angle_gamma                78.065(6)
_cell_formula_units_Z            1
_cell_length_a                   8.6876(6)
_cell_length_b                   8.8285(6)
_cell_length_c                   11.1967(5)
_cell_measurement_reflns_used    3965
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9390
_cell_measurement_theta_min      3.1320
_cell_volume                     807.03(9)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1213
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_details
;
  1 omega  -12.00   26.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8866   77.0000  120.0000 38

  2 omega  -47.00    9.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8866  -57.0000 -150.0000 56

  3 omega  -27.00   44.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8866  -37.0000   90.0000 71

  4 omega  -24.00   58.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8866  -99.0000    0.0000 82

  5 omega  -24.00    6.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8866   19.0000  -60.0000 30

  6 omega   42.00   91.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8866   19.0000  -60.0000 49

  7 omega  -25.00   23.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6679  -99.0000 -150.0000 48

  8 omega   -4.00   87.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8866   57.0000  150.0000 91

  9 omega  -51.00   38.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8866  -57.0000   30.0000 89

 10 omega   35.00   86.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8866  178.0000  -30.0000 51

 11 omega  -25.00   23.00   1.0000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6679  -99.0000  -30.0000 48
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0540584000
_diffrn_orient_matrix_UB_12      0.0481368000
_diffrn_orient_matrix_UB_13      0.0057532000
_diffrn_orient_matrix_UB_21      0.0035239000
_diffrn_orient_matrix_UB_22      -0.0317492000
_diffrn_orient_matrix_UB_23      0.0655935000
_diffrn_orient_matrix_UB_31      0.0636402000
_diffrn_orient_matrix_UB_32      -0.0631163000
_diffrn_orient_matrix_UB_33      -0.0037581000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10791
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.138
_diffrn_reflns_theta_min         2.975
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92455
_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    1.481
_exptl_crystal_F_000             375
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+0.1974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3299
_reflns_number_total             3768
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01236a2.cif
_cod_data_source_block           exp_1102
_cod_depositor_comments          'Adding full bibliography for 7057295.cif.'
_cod_original_cell_volume        807.04(9)
_cod_database_code               7057295
_shelxl_version_number           2014-1
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H00A(0.056) H00J(0.066) H00Q(0.066) H008(0.042) H00E(0.035)
 H00F(0.044) H00C(0.043) H00D(0.043) H00I(0.043) H00G(0.05) H00H(0.05)
 H00K(0.049) H00L(0.056) H00M(0.059) H00N(0.078) H00O(0.071) H00P(0.079)
 Fixed X: Co01(0.5) H00A(0.7785) H00J(1.0049) H00Q(0.9253) H008(-0.0881)
 H00E(0.2853) H00F(0.5284) H00C(0.3238) H00D(0.2631) H00I(0.2516) H00G(0.5828)
 H00H(0.527) H00K(0.4324) H00L(0.0174) H00M(-0.2401) H00N(-0.2988) H00O(-
 0.1112) H00P(-0.3651)
 Fixed Y: Co01(0) H00A(0.0356) H00J(-0.0565) H00Q(-0.178) H008(0.7524)
 H00E(0.2421) H00F(0.3234) H00C(-0.1141) H00D(0.0721) H00I(0.6946) H00G(-
 0.0847) H00H(0.1033) H00K(0.5955) H00L(0.23) H00M(0.675) H00N(0.3126)
 H00O(0.1371) H00P(0.5797)
 Fixed Z: Co01(0.5) H00A(0.5102) H00J(0.2883) H00Q(0.29) H008(0.7024)
 H00E(0.6062) H00F(0.3117) H00C(0.1265) H00D(0.0729) H00I(0.3973) H00G(0.1154)
 H00H(0.0709) H00K(0.2694) H00L(0.9044) H00M(0.8628) H00N(1.1508) H00O(1.0812)
 H00P(1.0412)
;
_shelx_res_checksum              12821
_olex2_submission_special_instructions 'No special instructions were received'