Diaquadibromidobis[3-dimethylamino-1-(4-pyridyl-κ<i>N</i>)prop-2-en-1-one]cadmium(II)
Dong, Hua-Ze; Chu, Zhao-Lian; Hu, Nai-Liang; Acta Crystallographica Section E 65 (2009) m358–; doi:10.1107/S1600536809007028

data_2221319
_publ_section_title
Diaquadibromidobis[3-dimethylamino-1-(4-pyridyl-\k<i>N</i>)prop-2-en-1-one]cadmium(II)
_journal_coeditor_code           CV2525
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m358
_journal_paper_doi               10.1107/S1600536809007028
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd Br2 (C10 H12 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H28 Br2 Cd N4 O4'
_chemical_formula_sum            'C20 H28 Br2 Cd N4 O4'
_chemical_formula_weight         660.68
_chemical_name_systematic
;
Diaquadibromidobis[3-dimethylamino-1-(4-pyridyl-\k<i>N</i>)prop-2-en-1-
one]cadmium(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 114.456(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.362(3)
_cell_length_b                   8.4360(9)
_cell_length_c                   14.6371(16)
_cell_measurement_reflns_used    3328
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.63
_cell_volume                     2401.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker 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  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6227
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    4.271
_exptl_absorpt_correction_T_max  0.424
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.926
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                2085
_reflns_number_total             2356
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2525.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221319
_cod_database_fobs_code          2221319