X-ray Crystal Structures, Electron Paramagnetic Resonance, and Magnetic Studies on Strongly Antiferromagnetically Coupled Mixed μ-Hydroxide-μ-N1,N2-Triazole-Bridged One Dimensional Linear Chain Copper(II) Complexes
Krzysztof Drabent; Zbigniew Ciunik; Andrzej Ozarowski; Inorganic Chemistry 47 (2008) 3358–3365; doi:10.1021/ic7023428

data_4304768
_publ_contact_author_address
;
Faculty of Chemistry,
University of Wroclaw,
14. F. Joliot-Curie str.,
 50-383 Wroclaw,
Poland
;
_publ_contact_author_email       drab@wchuwr.pl
_publ_contact_author_name        'Dr. Krzysztof Drabent'
_publ_contact_author_phone       48-71-3757351
_publ_section_title
;
X-ray Crystal Structures, Electron Paramagnetic Resonance, and Magnetic
Studies on Strongly Antiferromagnetically Coupled Mixed
\m-Hydroxide-\m-N1,N2-Triazole-Bridged One Dimensional Linear Chain
Copper(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3358
_journal_page_last               3365
_journal_paper_doi               10.1021/ic7023428
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C9 H12 Br Cu N5 O6'
_chemical_formula_weight         429.69
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.12(3)
_cell_angle_beta                 87.33(3)
_cell_angle_gamma                64.32(3)
_cell_formula_units_Z            2
_cell_length_a                   6.813(2)
_cell_length_b                   7.163(2)
_cell_length_c                   16.039(3)
_cell_measurement_reflns_used    2600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      3.32
_cell_volume                     702.8(4)
_computing_cell_refinement
'CrysAlis RED (Oxford Diffraction,Poland Sp. z o.o)'
_computing_data_collection
'CrysAlis CCD (Oxford Diffraction,Poland Sp. z o.o)'
_computing_data_reduction
'CrysAlis RED (Oxford Diffraction,Poland Sp. z o.o)'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Kuma KM4CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4834
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.435
_exptl_absorpt_correction_T_max  0.5756
_exptl_absorpt_correction_T_min  0.4862
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'(Instruction, Oxford Diffraction,Poland Sp. z o.o)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0197P)^2^+14.6758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1732
_reflns_number_gt                2104
_reflns_number_total             2963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7023428-file003_4.cif
_cod_data_source_block           4
_cod_depositor_comments
;
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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        702.8(2)
_cod_database_code               4304768