Aquabis(<i>N</i>-benzoylalaninato-κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N,N</i>')zinc(II)
Fu, Ai-Yun; Sun, Yong-Ling; Wang, Da-Qi; Zhang, Wen-Sheng; Ren, An-Kun; Acta Crystallographica Section E 60 (2004) m701–m702; doi:10.1107/S1600536804009833

data_2203679
_publ_section_title
Aquabis(<i>N</i>-benzoylalaninato-\k<i>O</i>)(1,10-phenanthroline-\k^2^<i>N,N</i>')zinc(II)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m701
_journal_page_last               m702
_journal_paper_doi               10.1107/S1600536804009833
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn (C10 H10 N O3)2 (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C32 H30 N4 O7 Zn'
_chemical_formula_sum            'C32 H30 N4 O7 Zn'
_chemical_formula_weight         647.99
_chemical_name_systematic
;
Aquabis(N-benzoylalaninato-\kO)(1,10-phenanthroline-\k^2^N,N')zinc(II)
;
_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                 111.04(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.005(15)
_cell_length_b                   29.38(4)
_cell_length_c                   10.323(16)
_cell_measurement_reflns_used    4003
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.753
_cell_measurement_theta_min      2.523
_cell_volume                     2832(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Siemens 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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11756
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5060
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0418P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                3472
_reflns_number_total             5060
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6241.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2203679
_cod_database_fobs_code          2203679