Polynuclear coordination compounds: a magnetostructural study of ferromagnetically coupled Ni4O4 cubane core motif
Karmakar, Sibasree; Khanra, Sumit; CrystEngComm 16 (2014) 2371–; doi:10.1039/c3ce41125g

data_7213796
_publ_section_title
;
 Polynuclear coordination compounds: a magnetostructural study of
 ferromagnetically coupled Ni4O4 cubane core motif
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2371
_journal_paper_doi               10.1039/c3ce41125g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C72 H74 N4 Ni4 O16'
_chemical_formula_sum            'C72 H74 N4 Ni4 O16'
_chemical_formula_weight         1486.12
_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
_cell_angle_alpha                85.655(2)
_cell_angle_beta                 66.2790(10)
_cell_angle_gamma                72.521(2)
_cell_formula_units_Z            2
_cell_length_a                   14.8226(12)
_cell_length_b                   15.9005(13)
_cell_length_c                   17.7741(14)
_cell_measurement_reflns_used    9790
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.35
_cell_volume                     3653.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47893
_diffrn_reflns_theta_full        24.83
_diffrn_reflns_theta_max         24.83
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; BRUKER; 2008'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.109
_platon_squeeze_details
;
;
_refine_diff_density_max         2.1
_refine_diff_density_min         -2.1
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         12513
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.1272
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+125.5299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2762
_refine_ls_wR_factor_ref         0.2784
_reflns_number_gt                11704
_reflns_number_total             12513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41125g.txt
_cod_data_source_block           sk_086_4_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3653.3(5)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7213796