High-Frequency, High-Field EPR; Magnetic Susceptibility; and X-ray Studies on a Ferromagnetic Heterometallic Complex of Diethanolamine (H2L), [Cu4(NH3)4(HL)4][CdBr4]Br2·3dmf·H2O
Buvaylo, Elena A.; Kokozay, Vladimir N.; Vassilyeva, Olga Yu.; Skelton, Brian W.; Jezierska, Julia; Brunel, Louis C.; Ozarowski, Andrew; Inorganic Chemistry 44 (2005) 206–216; doi:10.1021/ic049044p

data_4308419
_publ_section_title
;
 High-Frequency, High-Field EPR; Magnetic Susceptibility; and X-ray
 Studies on a Ferromagnetic Heterometallic Complex of Diethanolamine
 (H2L), [Cu4(NH3)4(HL)4][CdBr4]Br2&#x00B7;3dmf&#x00B7;H2O
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              206
_journal_page_last               216
_journal_paper_doi               10.1021/ic049044p
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C25 H75 Br6 Cd Cu4 N11 O12'
_chemical_formula_weight         1567.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             03-06-11
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 108.182(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   14.876(3)
_cell_length_b                   33.018(6)
_cell_length_c                   11.437(2)
_cell_measurement_reflns_used    5007
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.24
_cell_volume                     5337.1(17)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .059
_diffrn_reflns_av_sigmaI/netI    .083
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41117
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.508
_exptl_absorpt_correction_T_max  .92
_exptl_absorpt_correction_T_min  .50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         2.155
_refine_diff_density_min         -1.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.189
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7885
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          .093
_refine_ls_R_factor_gt           .068
_refine_ls_shift/su_max          .018
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .134
_refine_ls_wR_factor_ref         .123
_reflns_d_resolution_high        .8
_reflns_d_resolution_low         16.455
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              41
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              -14
_reflns_number_gt                8148
_reflns_number_total             10923
_reflns_threshold_expression     'I    > 2.00 sig(I   )'
_cod_data_source_file            ic049044psi20040719_062017.cif
_cod_data_source_block           lv17b
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_formula_sum        'C25 H75 Br6 Cd1 Cu4 N11 O12'
_cod_database_code               4308419