Diaqua(<i>N</i>-salicylidene-<small>L</small>-2-phenylglycinate-κ^3^<i>N,O,O</i>')copper(II)
Weng, Jiabao; Hong, Maochun; Cao, Rong; Bi, Wenhua; Albert S. C. Chan; Acta Crystallographica Section E 58 (2002) m746–m747; doi:10.1107/S1600536802020706

data_2201616
_publ_section_title
Diaqua(<i>N</i>-salicylidene-<small>L</small>-2-phenylglycinate-\k^3^<i>N,O,O</i>')copper(II)
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m746
_journal_page_last               m747
_journal_paper_doi               10.1107/S1600536802020706
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu (C15 H11 N O3) (H2 O1)2]'
_chemical_formula_moiety         'C15 H15 Cu N O5'
_chemical_formula_sum            'C15 H15 Cu N O5'
_chemical_formula_weight         352.82
_chemical_name_systematic
;
Diaqua(N-salicylidene-L-2-phenylglycinate-\k^3^N,O,O')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                 92.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7870(12)
_cell_length_b                   9.4205(19)
_cell_length_c                   13.242(3)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.65
_cell_volume                     721.0(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP in SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    'SHELXL97 (Siemens, 1996)'
_computing_publication_material  'SHELXL97 (Siemens, 1996)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \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  0.034
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2514
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  .782
_exptl_absorpt_correction_T_min  .565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             362
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .16
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.286
_refine_ls_abs_structure_details 'Flack (1983), xxxx Friedel pairs'
_refine_ls_abs_structure_Flack   0.061(18)
_refine_ls_extinction_coef       0.0031(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         1757
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.116
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0224P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0460
_reflns_number_gt                1509
_reflns_number_total             1757
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6112.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2201616
_cod_database_fobs_code          2201616