<i>catena</i>-Poly[[μ-bromido-(μ-hydroxydi-2-pyridylmethanolato-κ^4^<i>N</i>,<i>O</i>:<i>O</i>,<i>N</i>')dicopper(II)(<i>Cu</i>—<i>Cu</i>)]-di-μ-bromido]
Zeller, Matthias; Westcott, Barry L.; Kopp-Vaughn, Kristin M.; Hunter, Allen D.; Acta Crystallographica Section E 64 (2008) m1121–; doi:10.1107/S1600536808024197

data_2219318
_publ_section_title
<i>catena</i>-Poly[[\m-bromido-(\m-hydroxydi-2-pyridylmethanolato-\k^4^<i>N</i>,<i>O</i>:<i>O</i>,<i>N</i>')dicopper(II)(<i>Cu</i>---<i>Cu</i>)]-di-\m-bromido]
_journal_coeditor_code           FJ2131
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1121
_journal_paper_doi               10.1107/S1600536808024197
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 Br3 (C11 H9 N2 O2)]'
_chemical_formula_moiety         'C11 H9 Br3 Cu2 N2 O2'
_chemical_formula_sum            'C11 H9 Br3 Cu2 N2 O2'
_chemical_formula_weight         568.01
_chemical_name_systematic
;
<i>catena</i>-Poly[[\m-bromido-(\m-hydroxydi-2-pyridylmethanolato-
\k^4^N,O:O,N')dicopper(II)(Cu---Cu)]-di-\m-bromido]
;
_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                73.7060(10)
_cell_angle_beta                 70.8520(10)
_cell_angle_gamma                63.9280(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7708(7)
_cell_length_b                   9.6018(8)
_cell_length_c                   10.1839(8)
_cell_measurement_reflns_used    6753
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.39
_cell_volume                     718.28(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7397
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.304
_exptl_absorpt_correction_T_max  0.424
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.076
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.605
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+0.561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                3305
_reflns_number_total             3537
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2131.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 
;
_cod_database_code               2219318
_cod_database_fobs_code          2219318