A unusual two-dimensional azido-Cu(II) network with benzoate derivative as coligand exhibiting ferromagnetic order and slow magnetic relaxation
Liu, Xiangyu; Cen, Peipei; Li, Feifei; Ma, Xiaohui; Zhou, Huiliang; Chen, Xiaoyan; Song, Weiming; Xie, Gang; Chen, Sanping; RSC Adv.  (2016) –; doi:10.1039/C6RA20830D

data_7226669
_publ_section_title
;
 A unusual two-dimensional azido-Cu(II) network with benzoate derivative
 as coligand exhibiting ferromagnetic order and slow magnetic relaxation
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA20830D
_journal_year                    2016
_chemical_formula_sum            'C32 H16 Cu4 F12 N9 O9'
_chemical_formula_weight         1152.70
_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
_audit_update_record
;
2013-09-28 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                91.257(9)
_cell_angle_beta                 90.449(9)
_cell_angle_gamma                98.596(9)
_cell_formula_units_Z            2
_cell_length_a                   8.134(4)
_cell_length_b                   13.499(7)
_cell_length_c                   18.020(9)
_cell_measurement_reflns_used    903
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.83
_cell_measurement_theta_min      2.26
_cell_volume                     1955.8(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.1829
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11001
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.89
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    2.269
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flakiness
_exptl_crystal_F_000             1134
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.061
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7970
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2489
_reflns_number_gt                3451
_reflns_number_total             7970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra20830d2.cif
_cod_data_source_block           xb6799_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        1955.7(17)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7226669