The Electrostatic Nature of Aryl−Bromine−Halide Synthons: The Role of Aryl−Bromine−Halide Synthons in the Crystal Structures of thetrans-Bis(2-bromopyridine)dihalocopper(II) andtrans-Bis(3-bromopyridine)dihalocopper(II) Complexes
Awwadi, Firas F.; Willett, Roger D.; Haddad, Salim F.; Twamley, Brendan; Crystal Growth & Design 6 (2006) 1833–; doi:10.1021/cg060154b

data_4508750
_publ_section_title
;
 The Electrostatic Nature of Aryl&#x2212;Bromine&#x2212;Halide
 Synthons:&#x2009; The Role of Aryl&#x2212;Bromine&#x2212;Halide Synthons
 in the Crystal Structures of
 thetrans-Bis(2-bromopyridine)dihalocopper(II)
 andtrans-Bis(3-bromopyridine)dihalocopper(II) Complexes
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1833
_journal_paper_doi               10.1021/cg060154b
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C10 H8 Br2 Cl2 Cu N2'
_chemical_formula_sum            'C10 H8 Br2 Cl2 Cu N2'
_chemical_formula_weight         450.44
_chemical_name_common            (2-BrPyH)2CuCl2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4900(17)
_cell_length_b                   6.3858(13)
_cell_length_c                   12.712(3)
_cell_measurement_reflns_used    3062
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.74
_cell_volume                     684.8(3)
_computing_cell_refinement       'Bruker SAINT+ v. 6.36a'
_computing_data_collection       'Bruker SMART v. 5.626'
_computing_data_reduction        'Bruker SAINT+ v. 6.36a'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 6.12'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 6.12'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 6.12'
_computing_structure_solution    'XS, Bruker SHELXTL v. 6.12'
_diffrn_ambient_temperature      85(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       \w
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5983
_diffrn_reflns_theta_full        25.23
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        <0.01
_exptl_absorpt_coefficient_mu    7.796
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: SAINT+, 2001'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0375P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                1116
_reflns_number_total             1235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060154bsup3.cif
_cod_data_source_block           bt582
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P2(1)/n
_cod_database_code               4508750