Bis(μ-2-{[3-(dimethylamino)propyl]iminomethyl}phenolato-κ^4^<i>N</i>,<i>N</i>',<i>O</i>:<i>O</i>)bis[(acetato-κ^2^<i>O</i>,<i>O</i>')cadmium(II)] monohydrate
Wen-Xuan Cai; Xiao-Yong Zheng; Hong Su; Yun-Long Feng; Acta Crystallographica Section E 63 (2007) m2828–m2829; doi:10.1107/S1600536807052105

data_2216177
_publ_section_title
;Bis(\m-2-{[3-(dimethylamino)propyl]iminomethyl}phenolato-\k^4^<i>N</i>,<i>N</i>',<i>O</i>:<i>O</i>)bis[(acetato-\k^2^<i>O</i>,<i>O</i>')cadmium(II)]
 monohydrate
;
_journal_coeditor_code           YA2057
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2828
_journal_page_last               m2829
_journal_paper_doi               10.1107/S1600536807052105
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd2 (C12 H17 N2 O)2 (C2 H3 O2)2], H2 O'
_chemical_formula_moiety         'C28 H40 Cd2 N4 O6, H2 O'
_chemical_formula_sum            'C28 H42 Cd2 N4 O7'
_chemical_formula_weight         771.46
_chemical_name_systematic
;
Bis(\m-2-{[3-(dimethylamino)propyl]iminomethyl}phenolato-
\k^4^N,N',O:O)bis[(acetato-\k^2^O,O')cadmium(II)] monohydrate
;
_space_group_IT_number           117
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2ab'
_symmetry_space_group_name_H-M   'P -4 b 2'
_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                   17.543(3)
_cell_length_b                   17.543(3)
_cell_length_c                   10.420(3)
_cell_measurement_reflns_used    5789
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      1.9
_cell_volume                     3206.8(12)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21724
_diffrn_reflns_theta_full        29.3
_diffrn_reflns_theta_max         29.3
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.37
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.24
_refine_ls_abs_structure_details 'Flack (1983), 1788 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.014(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         4203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_gt           0.022
_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^)+(0.0216P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.044
_refine_ls_wR_factor_ref         0.046
_reflns_number_gt                3543
_reflns_number_total             4203
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2057.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 'Tetragonal' changed to 'tetragonal'
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        3206.8(11)
_cod_database_code               2216177
_cod_database_fobs_code          2216177