Pentaaqua(1-vinyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)cobalt(II) sulfate
Guang-Ye Liu; Wen-Li Liu; Fa-Qian Liu; Rong-Xun Li; Su-Yi Huang; Acta Crystallographica Section E 63 (2007) m2186–m2187; doi:10.1107/S1600536807034708

data_2214606
_publ_section_title
;
 Pentaaqua(1-vinyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)cobalt(II) sulfate
;
_journal_coeditor_code           CV2278
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2186
_journal_page_last               m2187
_journal_paper_doi               10.1107/S1600536807034708
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C5 H6 N2) (H2 O)5] S O4'
_chemical_formula_moiety         'C5 H16 Co N2 O5 2+, O4 S1 2-'
_chemical_formula_sum            'C5 H16 Co N2 O9 S'
_chemical_formula_weight         339.19
_chemical_name_systematic
;
Pentaaqua(1-vinyl-1H-imidazole-\kN^3^)cobalt(II) sulfate
;
_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                83.42(3)
_cell_angle_beta                 77.67(3)
_cell_angle_gamma                82.67(3)
_cell_formula_units_Z            2
_cell_length_a                   6.2070(12)
_cell_length_b                   8.0820(16)
_cell_length_c                   13.409(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      4
_cell_volume                     649.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'thin-slice \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  0.032
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2546
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  0.8627
_exptl_absorpt_correction_T_min  0.5811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2486
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0813P)^2^+0.8585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                2322
_reflns_number_total             2486
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2278.cif
_cod_data_source_block           I
_cod_database_code               2214606
_cod_database_fobs_code          2214606