Effects of electron donating/withdrawing groups in the 5-substituted-2-hydroxybenzaldehyde on the synthesis of neutral cubanes with a NiII4O4 core: Synthesis, crystal structures and magnetic properties
Amiri Rudbari, Hadi; Lloret, Francesc; Khorshidifard, Mahsa; bruno, giuseppe; Julve, Miguel; RSC Adv.  (2016) –; doi:10.1039/C5RA25969J

data_7223862
_publ_section_title
;
 Effects of electron donating/withdrawing groups in the
 5-substituted-2-hydroxybenzaldehyde on the synthesis of neutral cubanes
 with a NiII4O4 core: Synthesis, crystal structures and magnetic
 properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA25969J
_journal_year                    2016
_chemical_formula_moiety         'C40 H56 Ni4 O16'
_chemical_formula_sum            'C40 H56 Ni4 O16'
_chemical_formula_weight         1027.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-05 deposited with the CCDC.
2016-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.262(4)
_cell_length_b                   17.467(4)
_cell_length_c                   14.722(3)
_cell_measurement_reflns_used    9352
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.59
_cell_volume                     4695.9(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'rotation method'
_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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44189
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.644
_exptl_absorpt_correction_T_max  0.5415
_exptl_absorpt_correction_T_min  0.4506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         9210
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                6521
_reflns_number_total             9210
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5ra25969j2.cif
_cod_data_source_block           mp21c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        4695.8(18)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7223862