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_4506259
_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         'C24 H60 Cl4 Cu2 N6 Ni3 O6'
_chemical_formula_sum            'C24 H60 Cl4 Cu2 N6 Ni3 O6'
_chemical_formula_weight         973.79
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-23T12:28:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8948(4)
_cell_length_b                   16.0279(6)
_cell_length_c                   21.7661(5)
_cell_measurement_reflns_used    6506
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.45
_cell_volume                     3800.8(2)
_computing_cell_refinement       'R-Axis II Control Software'
_computing_data_collection       'R-Axis II Control Software'
_computing_data_reduction        TeXsan
_computing_molecular_graphics    ORTEPII
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-Axis II Imaging Plate'
_diffrn_measurement_method
'60 frames in two orientations, 6 deg. per fra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.1873
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6504
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    2.884
_exptl_absorpt_correction_T_max  0.5694
_exptl_absorpt_correction_T_min  0.4782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
ABSCOR (Higashi, T. (1995)). 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.46
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.564
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.564
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                1737
_reflns_number_total             3370
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg300353b_si_003.cif
_cod_data_source_block           LV322
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-p 2ac 2ab'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4506259