Further Structural and Magnetic Studies of Tricopper Dipyridylamido Complexes
John F. Berry; F. Albert Cotton; Peng Lei; Carlos A. Murillo; Inorganic Chemistry 42 (2003) 377–382; doi:10.1021/ic025957c

data_4312973
_publ_section_title
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 Further Structural and Magnetic Studies of Tricopper Dipyridylamido
 Complexes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              377
_journal_page_last               382
_journal_paper_doi               10.1021/ic025957c
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        synthesis
_chemical_formula_structural     'Cu3(dpa)4Cl2 CH2Cl2'
_chemical_formula_sum            'C41 H34 Cl4 Cu3 N12'
_chemical_formula_weight         1027.22
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           34
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8757(8)
_cell_length_b                   14.0119(9)
_cell_length_c                   11.3144(7)
_cell_measurement_reflns_used    8079
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      54.908
_cell_measurement_theta_min      4.296
_cell_volume                     2041.3(2)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL V5.02 (Siemens. 1993)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12201
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_T_max  0.84335
_exptl_absorpt_correction_T_min  0.76415
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4612
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_obs          0.0270
_refine_ls_shift/esd_max         0.134
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.9924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0712
_refine_ls_wR_factor_obs         0.0695
_reflns_number_observed          4273
_reflns_number_total             4612
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic025957c_s1.cif
_cod_data_source_block           xl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.9924P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.9924P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4312973