Discussion of Planarity of Molecular Structures Using Novel Pentanuclear Cu/Ni Complexes as an Example
Buvaylo, Elena A.; Nesterova, Oksana V.; Kokozay, Vladimir N.; Vassilyeva, Olga Yu.; Skelton, Brian W.; Boča, Roman; Nesterov, Dmytro S.; Crystal Growth & Design 12 (2012) 3200–; doi:10.1021/cg300353b

data_4506258
_publ_section_title
;
 Discussion of Planarity of Molecular Structures Using Novel Pentanuclear
 Cu/Ni Complexes as an Example
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3200
_journal_paper_doi               10.1021/cg300353b
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C28 H60 Cu2 N10 Ni3 O6 S4'
_chemical_formula_sum            'C28 H60 Cu2 N10 Ni3 O6 S4'
_chemical_formula_weight         1064.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-25T17:20:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.436(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.033(4)
_cell_length_b                   14.992(4)
_cell_length_c                   12.409(4)
_cell_measurement_temperature    150(2)
_cell_volume                     2208.3(12)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    ORTEPII
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
 Bruker SMART CCD diffractometer

;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.118
_diffrn_reflns_av_unetI/netI     0.1611
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19246
_diffrn_reflns_theta_full        29
_diffrn_reflns_theta_max         29.39
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    2.441
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            dark_blue
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6013
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.1889
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0682P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                2334
_reflns_number_total             6013
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg300353b_si_002.cif
_cod_data_source_block           lv537
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_database_code               4506258