μ-4,4'-Bipyridine-κ^2^<i>N</i>:<i>N</i>'-bis{[2-(3,5-dibromo-2-oxidobenzylideneamino)-3-hydroxypropanoato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>']copper(II)} monohydrate
Wang, Yong Liao; Liu, Zheng; Wang, Yuan; Acta Crystallographica Section E 64 (2008) m953–; doi:10.1107/S1600536808018357

data_2218620
_publ_section_title
;\m-4,4'-Bipyridine-\k^2^<i>N</i>:<i>N</i>'-bis{[2-(3,5-dibromo-2-oxidobenzylideneamino)-3-hydroxypropanoato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>']copper(II)}
 monohydrate
;
_journal_coeditor_code           BT2726
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m953
_journal_paper_doi               10.1107/S1600536808018357
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 (C10 H7 Br2 N1 O4)2 (C10 H8 N2)], H2 O'
_chemical_formula_moiety         'C30 H22 Br4 Cu2 N4 O8, H2 O'
_chemical_formula_sum            'C30 H24 Br4 Cu2 N4 O9'
_chemical_formula_weight         1031.25
_chemical_name_systematic
;
\m-4,4'-Bipyridine-\k^2^<i>N</i>:<i>N'</i>-
bis{[2-(3,5-Dibromo-2-oxidobenzylideneamino)-3-hydroxypropanoato-
\k^3^<i>O</i>,<i>N</i>,<i>O'</i>]copper(II)} monohydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 93.686(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3905(7)
_cell_length_b                   11.3374(16)
_cell_length_c                   19.943(2)
_cell_measurement_reflns_used    1685
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.939
_cell_measurement_theta_min      2.724
_cell_volume                     1667.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0838
_diffrn_reflns_av_sigmaI/netI    0.1482
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8428
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    6.128
_exptl_absorpt_correction_T_max  0.4406
_exptl_absorpt_correction_T_min  0.4051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.726
_refine_ls_abs_structure_details 'Flack (1983), 2625 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5732
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0693P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1872
_reflns_number_gt                3029
_reflns_number_total             5732
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2726.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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        1667.6(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2218620
_cod_database_fobs_code          2218620