Dipotassium tetraaquabis[3,5-bis(dicyanomethylene)cyclopentane-1,2,4-trionato(1{-})-κ<i>N</i>]cobaltate(II)
Chagas, Luciano Honorato; Janczak, Jan; Machado, Flavia C.; de Oliveira, Luiz Fernando C.; Diniz, Renata; Acta Crystallographica Section E 66 (2010) m1673–m1674; doi:10.1107/S1600536810048646

data_2228237
_publ_section_title
;
 Dipotassium
 tetraaquabis[3,5-bis(dicyanomethylene)cyclopentane-1,2,4-trionato(1{-})-\k<i>N</i>]cobaltate(II)
;
_journal_coeditor_code           BT5409
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1673
_journal_page_last               m1674
_journal_paper_doi               10.1107/S1600536810048646
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'K2 [Co (C11 N4 O3)2 (H2 O)4]'
_chemical_formula_moiety         '2(K +), C22 H8 Co N8 O10 2-'
_chemical_formula_sum            'C22 H8 Co K2 N8 O10'
_chemical_formula_weight         681.49
_chemical_name_systematic
;
Dipotassium
tetraaquabis[3,5-bis(dicyanomethylene)cyclopentane-1,2,4-trionato(1-)-
\k<i>N</i>]cobaltate(II)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.58(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4060(19)
_cell_length_b                   7.0110(14)
_cell_length_c                   19.493(4)
_cell_measurement_reflns_used    1839
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.98
_cell_measurement_theta_min      2.91
_cell_volume                     1284.2(5)
_computing_cell_refinement       'KM-4-CCD Software (Kuma, 2004)'
_computing_data_collection       'KM-4-CCD Software (Kuma, 2004)'
_computing_data_reduction        'KM-4-CCD Software (Kuma, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device       ' '
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_diffrn_measurement_method       CCD
_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  0.0365
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15657
_diffrn_reflns_reduction_process 'SHELXL97 (Sheldrick, 2008)'
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.980
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             683.80
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.182
_refine_ls_abs_structure_details no
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_all   0.912
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_restrained_S_obs      0.912
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0521P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                1839
_reflns_number_total             3181
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5409.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2228237
_cod_database_fobs_code          2228237