<i>trans</i>-Diaquabis[(<i>E</i>)-3-(dimethylamino)-1-(2-pyridyl)prop-2-en-1-one-κ^2^<i>N</i>^1^,<i>O</i>]cobalt(II) dinitrate dihydrate
Bi, Jian-Hong; Acta Crystallographica Section E 65 (2009) m633–; doi:10.1107/S1600536809016845

data_2221985
_publ_section_title
;<i>trans</i>-Diaquabis[(<i>E</i>)-3-(dimethylamino)-1-(2-pyridyl)prop-2-en-1-one-\k^2^<i>N</i>^1^,<i>O</i>]cobalt(II)
 dinitrate dihydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m633
_journal_paper_doi               10.1107/S1600536809016845
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C10 H12 N2 O)2 (H2 O)2] (N O3)2, 2H2 O'
_chemical_formula_moiety         'C20 H28 Co N4 O4 2+, 2(N O3 -), 2(H2 O)'
_chemical_formula_sum            'C20 H32 Co N6 O12'
_chemical_formula_weight         607.45
_chemical_name_systematic
;
<i>trans</i>-Diaquabis[(<i>E</i>)-3-(dimethylamino)-1-(2-pyridyl)prop-2-
en-1-one-\k^2^<i>N</i>^1^,<i>O</i>]cobalt(II) dinitrate dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.439(4)
_cell_angle_beta                 101.239(4)
_cell_angle_gamma                108.467(4)
_cell_formula_units_Z            1
_cell_length_a                   7.8220(19)
_cell_length_b                   8.646(2)
_cell_length_c                   11.088(3)
_cell_measurement_reflns_used    2398
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.55
_cell_volume                     679.9(3)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3375
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             317
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1051P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                2109
_reflns_number_total             2342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv2560.cif
_cod_data_source_block           I
_cod_database_code               2221985
_cod_database_fobs_code          2221985