Diaquatetrakis(<i>tert</i>-butyl isocyanide)cobalt(II) bis(perchlorate): an example of cobalt(II) coordinated by only four alkyl isocyanide ligands
Becker, Clifford A. L.; Forbes, Roy P.; Black, Robert S.; Acta Crystallographica Section C 65 (2009) m302–m304; doi:10.1107/S0108270109024500

data_2017229
_publ_section_title
;
 Diaquatetrakis(<i>tert</i>-butyl isocyanide)cobalt(II)
 bis(perchlorate): an example of cobalt(II) coordinated by only four
 alkyl isocyanide ligands
;
_journal_coeditor_code           FG3104
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m302
_journal_page_last               m304
_journal_paper_doi               10.1107/S0108270109024500
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C5 H9 N)4 (H2 O)2] (Cl O4)2'
_chemical_formula_moiety         'C20 H40 Co N4 O2 2+ , 2Cl O4 -'
_chemical_formula_sum            'C20 H40 Cl2 Co N4 O10'
_chemical_formula_weight         626.39
_chemical_name_systematic
;
Diaquatetrakis(<i>tert</i>-butyl isocyanide)cobalt(II) bis(perchlorate)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 122.0130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.8300(10)
_cell_length_b                   8.1176(5)
_cell_length_c                   13.8319(9)
_cell_measurement_reflns_used    5327
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.58
_cell_volume                     1507.13(17)
_computing_cell_refinement       'SAINT-NT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-NT (Bruker, 2005)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg,
1997)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6901
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.9388
_exptl_absorpt_correction_T_min  0.5945
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Bruker, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.726
_exptl_crystal_size_mid          0.328
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.875
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1949
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0579P)^2^+3.0958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                1867
_reflns_number_total             1949
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3104.cif
_cod_data_source_block           I
_cod_original_cell_volume        1507.12(17)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2017229
_cod_database_fobs_code          2017229