Copper‒halide bonds as magnetic tunnels; structural, magnetic and theoretical studies of trans-bis(2,5-dibromopyridine)dihalo copper(ii) and trans-bis(2-bromopyridine)dibromo copper(ii)
Awwadi, Firas F.; Haddad, Salim F.; Turnbull, Mark M.; Landee, Christopher P.; Willett, Roger D.; CrystEngComm 15 (2013) 3111–; doi:10.1039/c2ce26211h

data_7209512
_publ_section_title
;
 Copper--halide bonds as magnetic tunnels; structural, magnetic and
 theoretical studies of trans-bis(2,5-dibromopyridine)dihalo copper(ii)
 and trans-bis(2-bromopyridine)dibromo copper(ii)
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3111
_journal_paper_doi               10.1039/c2ce26211h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C10 H6 Br6 Cu N2'
_chemical_formula_weight         697.16
_chemical_name_common            trans-Bis(2,5-dibromopyridine)dibromocopper(ii)
_chemical_name_systematic
;
trans-Bis(2,5-dibromopyridine)dibromocopper(II)
;
_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                104.521(13)
_cell_angle_beta                 94.539(10)
_cell_angle_gamma                102.964(11)
_cell_formula_units_Z            1
_cell_length_a                   6.3071(10)
_cell_length_b                   8.0751(14)
_cell_length_c                   8.5714(11)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.06
_cell_measurement_theta_min      4.96
_cell_volume                     407.57(12)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 5.10'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 5.10'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 5.10'
_computing_structure_solution    'XS, Bruker SHELXTL v. 5.10'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1836
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        'no decay was observed'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.031
_exptl_absorpt_correction_T_max  0.7477
_exptl_absorpt_correction_T_min  0.2743
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'XPREP,Bruker SHELXTL v. 5.10'
_exptl_crystal_colour            Light_Brown-Green
_exptl_crystal_density_diffrn    2.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelpiped
_exptl_crystal_F_000             319
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.006(2)
_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   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0839P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                1187
_reflns_number_total             1420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26211h.txt
_cod_data_source_block           fa2sh
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Psi scan'
changed to 'psi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        407.57(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7209512