Reactions of a series of bis(??-amino acidato)copper(ii) complexes with formaldehyde and benzamide: aldol-type condensation versus Mannich aminomethylation
Ng, Chew Hee; Chong, Thiam Seong; Teoh, Siang Guan; Adams, Farook; Ng, Seik Weng; Journal of the Chemical Society, Dalton Transactions  (2002) 3361–; doi:10.1039/b202955c

data_7011695
_publ_section_title
;
 Reactions of a series of bis(??-amino acidato)copper(ii) complexes
 with formaldehyde and benzamide: aldol-type condensation versus
 Mannich aminomethylation
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3361
_journal_paper_doi               10.1039/b202955c
_journal_year                    2002
_chemical_formula_moiety         '(C13 H15 N2 O4)2, Cu, 2H2O'
_chemical_formula_sum            'C26 H34 Cu N4 O10'
_chemical_formula_weight         626.11
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2944(2)
_cell_length_b                   12.4471(1)
_cell_length_c                   19.7477(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3021.98(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Siemens CCD area-detector diffractometer'
_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  0.1316
_diffrn_reflns_av_sigmaI/netI    0.1280
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21658
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.781
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.162
_refine_ls_abs_structure_details 'Flack & Schwarzenbach (1998)'
_refine_ls_abs_structure_Flack   -0.02(1)
_refine_ls_extinction_coef       0.0371(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0444P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                5277
_reflns_number_total             7437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202955c.txt
_cod_data_source_block           c10m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7011695