(2,2'-Bipyridine)(4-bromo-2-formylphenolato)copper(II) perchlorate
Hong-Yan Wu; Yun-Feng Feng; Shu-Rong Wang; Wei-Ping Huang; Acta Crystallographica Section E 62 (2006) m1225–m1226; doi:10.1107/S1600536806016151

data_2209137
_publ_section_title
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 (2,2'-Bipyridine)(4-bromo-2-formylphenolato)copper(II) perchlorate
;
_journal_coeditor_code           CV2044
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1225
_journal_page_last               m1226
_journal_paper_doi               10.1107/S1600536806016151
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C7 H4 Br O2) (C10 H8 N2)] Cl O4'
_chemical_formula_moiety         'C17 H12 Br Cu N2 O2 +, Cl O4 -'
_chemical_formula_sum            'C17 H12 Br Cl Cu N2 O6'
_chemical_formula_weight         519.19
_chemical_name_systematic
;
(2,2'-Bipyridine)(4-bromo-2-formylphenolato)copper(II) perchlorate
;
_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
_cell_angle_alpha                96.627(4)
_cell_angle_beta                 113.043(4)
_cell_angle_gamma                92.835(4)
_cell_formula_units_Z            2
_cell_length_a                   8.806(2)
_cell_length_b                   10.512(3)
_cell_length_c                   10.927(3)
_cell_measurement_reflns_used    1618
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.62
_cell_volume                     919.6(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.027
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4590
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.544
_exptl_absorpt_correction_T_max  0.6367
_exptl_absorpt_correction_T_min  0.4369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.644
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3193
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0877P)^2^+2.119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1810
_reflns_number_gt                2000
_reflns_number_total             3193
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2044.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_original_cell_volume        919.5(4)
_cod_database_code               2209137
_cod_database_fobs_code          2209137