[2-(3,5-Dibromo-2-oxidobenzylamino)-3-phenylpropanoato-κ^3^<i>N</i>,<i>O</i>,<i>O</i>'](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II) dihydrate
Zhang, Shu Hua; Feng, Xiao-Zhen; Li, Guang Zhao; Jing, Li Xia; Liu, Zheng; Acta Crystallographica Section E 63 (2007) m396–m398; doi:10.1107/S1600536807000177

data_2212084
_publ_section_title
;[2-(3,5-Dibromo-2-oxidobenzylamino)-3-phenylpropanoato-\k^3^<i>N</i>,<i>O</i>,<i>O</i>'](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)
 dihydrate
;
_journal_coeditor_code           CI2225
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m396
_journal_page_last               m398
_journal_paper_doi               10.1107/S1600536807000177
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C16 H13 Br2 N O3 ) (C12 H8 N2 )] , 2H2 O'
_chemical_formula_moiety         '[Zn (C16 H13 Br2 N O3 ) (C12 H8 N2 )] , 2H2 O'
_chemical_formula_sum            'C28 H25 Br2 N3 O5 Zn'
_chemical_formula_weight         708.72
_chemical_name_systematic
;
{2-[(3,5-Dibromo-2-oxidophenyl)methylamino]-3-phenylpropanoato-k^3^N,O,O'}
(1,10-phenanthroline-k^2^N,N')zinc(II) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.101(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5929(11)
_cell_length_b                   25.969(3)
_cell_length_c                   11.9430(13)
_cell_measurement_reflns_used    5694
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2843.7(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0870
_diffrn_reflns_av_sigmaI/netI    0.1213
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18930
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.716
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.930
_refine_diff_density_min         -1.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+3.5289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                2965
_reflns_number_total             6547
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2225.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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212084
_cod_database_fobs_code          2212084