Synthesis, Structure, and Magnetic Properties of a New Chloro-Bridged Dimer [Cu2(dpt)2Cl2]Cl2 with an Unusual Structure and Ferromagnetic Coupling
Montserrat Rodríguez; Antoni Llobet; Montserrat Corbella; Arthur E. Martell; Joseph Reibenspies; Inorganic Chemistry 38 (1999) 2328–2334; doi:10.1021/ic9808504

data_4321986
_publ_section_title
;
 Synthesis, Structure, and Magnetic Properties of a New Chloro-Bridged
 Dimer [Cu2(dpt)2Cl2]Cl2 with an Unusual Structure and Ferromagnetic
 Coupling
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2328
_journal_page_last               2334
_journal_paper_doi               10.1021/ic9808504
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C12 H34 Cl4 Cu2 N6'
_chemical_formula_weight         531.3
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.201(2)
_cell_length_b                   10.873(2)
_cell_length_c                   11.835(2)
_cell_measurement_reflns_used    1797
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     2181.7(6)
_computing_structure_refinement  'SHELXS, SHELXTL-PLUS (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS, SHELXTL-PLUS (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 0.81
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_method       'Phi rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_exptl_absorpt_coefficient_mu    7.080
_exptl_absorpt_correction_T_max  0.9256
_exptl_absorpt_correction_T_min  0.5724
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00078(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.34
_refine_ls_hydrogen_treatment    'H riding atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.34
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0352P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0478
_reflns_number_gt                1262
_reflns_number_total             1797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9808504.cif
_cod_data_source_block           AM26
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0352P)^2^] 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^)+(0.0352P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2181.8(6)
_cod_original_sg_number          14
_cod_original_formula_sum        'C12 H34 Cl4 N6 Cu2'
_cod_database_code               4321986