A Planar Bibridged Cu10Br222-Oligomer: Dimensional Reduction and Recombination of the CuBr2Lattice via the N−H···Br-and the C−Br···Br-Synthons
Haddad, Salim; Awwadi, Firas; Willett, Roger D.; Crystal Growth & Design 3 (2003) 501–; doi:10.1021/cg030009n

data_4505674
_publ_section_title
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 A Planar Bibridged Cu10Br222-Oligomer:&#x2009; Dimensional Reduction and
 Recombination of the CuBr2Lattice via the
 N&#x2212;H&#x00B7;&#x00B7;&#x00B7;Br-and the
 C&#x2212;Br&#x00B7;&#x00B7;&#x00B7;Br-Synthons
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_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              501
_journal_paper_doi               10.1021/cg030009n
_journal_volume                  3
_journal_year                    2003
_chemical_formula_sum            'C5 H4 Br13 Cu5 N'
_chemical_formula_weight         1434.62
_chemical_name_common            (35DBP)2Cu10Br22
_chemical_name_systematic
; 
Bis(3,5-dibromopyridinium)duoeicosobromodecacuprate(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                103.151(8)
_cell_angle_beta                 97.030(9)
_cell_angle_gamma                98.851(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8102(14)
_cell_length_b                   10.0076(13)
_cell_length_c                   12.8246(14)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.53
_cell_measurement_theta_min      5.83
_cell_volume                     1195.1(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3842
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.13
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    26.102
_exptl_absorpt_correction_T_max  0.7727
_exptl_absorpt_correction_T_min  0.1369
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XSCANS in Bruker SHELXTL'
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    3.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       paralallpiped
_exptl_crystal_F_000             1282
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.240
_refine_ls_extinction_coef       0.00042(11)
_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   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0661P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                1649
_reflns_number_total             3188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg030009n_s1.cif
_cod_data_source_block           p-1l
_cod_depositor_comments
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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_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505674