An X-Ray Study of the Crystal Structure of a new stepped- cubane tetranuclear copper(II) compound, [Cu~4~(μ~2~-OH) ~2~(μ~3~-OH)~2~Cl~2~(bipy)~4~]Cl~2~.6H~2~O
Carballo, Rosa; Vazquez-Lopez, Ezequiel M.; Garcia-Martinez, Emilia; Covelo, Berta; Castineiras, Alfonso; Z. Anorg. Allg. Chem. 628 (2002) 907–908; doi:10.1002/1521-3749(200206)628:5<907::AID-ZAAC907>3.0.CO;2-K

data_1100147
_publ_section_title
;
 An X-Ray Study of the Crystal Structure of a new stepped-
 cubane tetranuclear copper(II) compound, [Cu~4~(\m~2~-OH)
 ~2~(\m~3~-OH)~2~Cl~2~(bipy)~4~]Cl~2~.6H~2~O
;
_journal_name_full               'Z. Anorg. Allg. Chem.'
_journal_page_first              907
_journal_page_last               908
_journal_paper_doi
10.1002/1521-3749(200206)628:5<907::AID-ZAAC907>3.0.CO;2-K
_journal_volume                  628
_journal_year                    2002
_chemical_formula_sum            'C40 H48 Cl4 Cu4 N8 O10'
_chemical_formula_weight         1196.82
_chemical_name_systematic
;
 Tetrakis(2,2'-bipyridine-N,N')-dichloro-bis(mu!3$-hydroxo)
 -bis(mu!2$-hydroxo)-tetracopper(II) dichloride hexahydrate
;
_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, H of hydroxo ligands, difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                85.760(2)
_cell_angle_beta                 75.915(2)
_cell_angle_gamma                73.000(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2608(10)
_cell_length_b                   10.3755(11)
_cell_length_c                   12.9865(14)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1157.4(2)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.865
_diffrn_measured_fraction_theta_max 0.865
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.1699
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6967
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .04
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                2359
_reflns_number_total             4866
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-12

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1100147