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_4511495
_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            '[3-Br-pyridine]CuCl2'
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.8178(8)
_cell_length_b                   13.831(3)
_cell_length_c                   12.050(2)
_cell_measurement_reflns_used    2304
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.94
_cell_volume                     636.1(2)
_computing_cell_refinement       'Bruker SAINT+ v. 6.22'
_computing_data_collection       'Bruker SMART v. 5.626'
_computing_data_reduction        'Bruker SAINT+ v. 6.22'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 6.10'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 6.10'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 6.10'
_computing_structure_solution    'XS, Bruker SHELXTL v. 6.10'
_diffrn_ambient_temperature      80(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8288
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        <0.01
_exptl_absorpt_coefficient_mu    8.394
_exptl_absorpt_correction_T_max  0.8501
_exptl_absorpt_correction_T_min  0.1521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (SAINT+, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0229
_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^)+(0.0290P)^2^+0.3740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                1074
_reflns_number_total             1157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060154bsi20060320_081027.cif
_cod_data_source_block           bt455
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4511495