A cyano-bridged coordination nanotube showing field-induced slow magnetic relaxation
Shao, Dong; Shi, Le; Shen, Fuxing; Wang, Xin-Yi; CrystEngComm  (2017) –; doi:10.1039/C7CE01436H

data_7229076
_publ_section_title
;
 A cyano-bridged coordination nanotube showing field-induced slow magnetic
 relaxation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01436H
_journal_year                    2017
_chemical_formula_sum            'C114 H171 Co10 N42 O38'
_chemical_formula_weight         3327.22
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-05 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.584(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.249(3)
_cell_length_b                   28.481(5)
_cell_length_c                   31.388(6)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.02
_cell_measurement_theta_min      2.18
_cell_volume                     15285(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            100663
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.430
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.634
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             6892
_exptl_crystal_size_max          0.940
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.400
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1718
_refine_ls_number_reflns         33718
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1727P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2318
_refine_ls_wR_factor_ref         0.2764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18833
_reflns_number_total             33718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01436h2.cif
_cod_data_source_block           Co-D5h-nanotube
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7229076
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.414
_shelx_estimated_absorpt_t_max   0.658
_shelx_res_checksum              38804