Ferromagnetic ordering and slow magnetic relaxation observed in a triple-bridged azido-Cu(II) chain compound with mixed carboxylate/ethanol linkers
Ma, Xiaohui; Wu, Yuewei; Cen, Peipei; Ma, Shenru; Zhang, Chengcheng; Luo, Shuchang; Zhou, Huiliang; Song, Weiming; Liu, Xiangyu; New J. Chem. 41 (2017) 9631–9638; doi:10.1039/C7NJ01685A

data_7056457
_publ_section_title
;
 Ferromagnetic ordering and slow magnetic relaxation observed in a
 triple-bridged azido-Cu(II) chain compound with mixed carboxylate/ethanol
 linkers
;
_journal_issue                   18
_journal_name_full               'New J. Chem.'
_journal_page_first              9631
_journal_page_last               9638
_journal_paper_doi               10.1039/C7NJ01685A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C7 H4 Cu F N3 O2, C2 H6 O'
_chemical_formula_sum            'C9 H10 Cu F N3 O3'
_chemical_formula_weight         290.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-12
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2017.07.04 svn.r3433 for OlexSys, GUI svn.r5356)
;
_audit_update_record
;
2017-07-17 deposited with the CCDC.
2017-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.070(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.592(2)
_cell_length_b                   6.3812(18)
_cell_length_c                   23.954(7)
_cell_measurement_reflns_used    1552
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.4291
_cell_measurement_theta_min      2.7525
_cell_volume                     1155.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7688
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.753
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_T_max  0.7139
_exptl_absorpt_correction_T_min  0.6908
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2029
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0444P)^2^+0.0691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1399
_reflns_number_total             2029
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01685a2.cif
_cod_data_source_block           ww
_cod_original_cell_volume        1156.0(6)
_cod_database_code               7056457
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.714
_shelx_estimated_absorpt_t_min   0.691
_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, All O(H) groups
2. Restrained planarity
 C5, C7, C6, F1B
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(F1B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.008
4. Rigid body (RIGU) restrains
 C4, C3, C5, C6, F1B, C7, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H4)=Sof(F1B)=1-FVAR(1)
 Sof(F1A)=Sof(H6)=FVAR(1)
6.a Riding coordinates:
 O3(H3A)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
6.c Me refined with riding coordinates:
 C9(H9A,H9B,H9C)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
;
_shelx_res_checksum              28972
_olex2_submission_special_instructions 'No special instructions were received'