The Aryl Bromine−Halide Ion Synthon and Its Role in the Control of the Crystal Structures of Tetrahalocuprate(II) Ions
Willett, Roger D.; Awwadi, Firas; Butcher, Robert; Haddad, Salim; Twamley, Brendan; Crystal Growth & Design 3 (2003) 301–; doi:10.1021/cg030003y

data_4511659
_publ_section_title
;
 The Aryl Bromine&#x2212;Halide Ion Synthon and Its Role in the Control of
 the Crystal Structures of Tetrahalocuprate(II) Ions
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              301
_journal_paper_doi               10.1021/cg030003y
_journal_volume                  3
_journal_year                    2003
_chemical_formula_moiety         C10H10N2Br6Cu
_chemical_formula_sum            'C10 H10 Br6 Cu N2'
_chemical_formula_weight         701.20
_chemical_name_common            (3-BrPyH)2CuBr4)
_chemical_name_systematic
; 
 3-Bromopyridinium Tetrabromocuprate(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                89.76(7)
_cell_angle_beta                 89.67(9)
_cell_angle_gamma                78.70(8)
_cell_formula_units_Z            2
_cell_length_a                   6.501(2)
_cell_length_b                   8.573(3)
_cell_length_c                   16.192(6)
_cell_measurement_reflns_used    995
_cell_measurement_temperature    81(2)
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.73
_cell_volume                     884.9(6)
_computing_cell_refinement       'Bruker SAINT+ v. 6.22'
_computing_data_collection       'Bruker SMART v. 5.625'
_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      81(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0776
_diffrn_reflns_av_sigmaI/netI    0.1102
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10824
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        <0.01
_exptl_absorpt_coefficient_mu    14.769
_exptl_absorpt_correction_T_max  0.5542
_exptl_absorpt_correction_T_min  0.3006
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (SAINT+, v. 6.22, Bruker, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0079P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                2993
_reflns_number_total             4393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg030003y_s1.cif
_cod_data_source_block           (3BP)2CuBr4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_cell_volume        884.8(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511659