{2-[(5-Bromo-2-oxidobenzylidene)amino-κ^2^<i>N</i>,<i>O</i>]-3-methylpentanoato-κ<i>O</i>}(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) dihydrate
Liu, Zheng; Wang, Yong-Liao; Wang, Yuan; Acta Crystallographica Section E 64 (2008) m760–; doi:10.1107/S1600536808009495

data_2218323
_publ_section_title
;{2-[(5-Bromo-2-oxidobenzylidene)amino-\k^2^<i>N</i>,<i>O</i>]-3-methylpentanoato-\k<i>O</i>}(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
 dihydrate
;
_journal_coeditor_code           BT2691
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m760
_journal_paper_doi               10.1107/S1600536808009495
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C13 H14 Br N O3) (C12 H8 N2)], 2H2 O'
_chemical_formula_moiety         'C25 H22 Br Cu N3 O3, 2(H2 O)'
_chemical_formula_sum            'C25 H26 Br Cu N3 O5'
_chemical_formula_weight         591.94
_chemical_name_systematic
;
{2-[(5-Bromo-2-oxidobenzylidene)amino-\k^2^N,O]-3-methylpentanoato-\kO}(1,10-
phenanthroline-\k^2^<i>N</i>,<i>N'</i>)copper(II)
;
_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                 93.481(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6184(18)
_cell_length_b                   6.0520(16)
_cell_length_c                   19.777(3)
_cell_measurement_reflns_used    1263
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.975
_cell_measurement_theta_min      2.232
_cell_volume                     1268.6(4)
_computing_cell_refinement       'SMART (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction
'SAINT (Bruker, 2004) and SHELXTL (Sheldrick, 2008)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.1337
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6692
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    2.476
_exptl_absorpt_correction_T_max  0.8458
_exptl_absorpt_correction_T_min  0.2960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.262
_refine_ls_abs_structure_details 'Flack (1983), 1785 Friedel pairs'
_refine_ls_abs_structure_Flack   0.054(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4255
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0003P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                2269
_reflns_number_total             4255
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2691.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        1268.5(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2218323
_cod_database_fobs_code          2218323