Acetonitrilebis(nitrato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline)cobalt(II)
Thébault, Frédéric; Blake, Alexander J.; Champness, Neil R.; Schröder, Martin; Acta Crystallographica Section E 62 (2006) m2301–m2302; doi:10.1107/S1600536806032016

data_2210365
_publ_section_title
Acetonitrilebis(nitrato-\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline)cobalt(II)
_journal_coeditor_code           OM2047
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2301
_journal_page_last               m2302
_journal_paper_doi               10.1107/S1600536806032016
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (N O3)2 (C2 H3 N) (C12 H8 N2)]'
_chemical_formula_moiety         'C14 H11 Co N5 O6'
_chemical_formula_structural     '[Co(C2 H3 N)(N O3)2 (C12 H8 N2)]'
_chemical_formula_sum            'C14 H11 Co N5 O6'
_chemical_formula_weight         404.2
_chemical_name_systematic
;
Acetonitrilebis(nitrato-\k^2^O,O')(1,10-phenanthroline)cobalt(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.906(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1414(9)
_cell_length_b                   14.3837(17)
_cell_length_c                   15.4670(19)
_cell_measurement_reflns_used    2176
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.265
_cell_measurement_theta_min      2.635
_cell_volume                     1586.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT and SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>,  2004), PLATON (Spek, 2003) and
publCIF (Westrip, 2006)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.075
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9772
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.614
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL; Bruker, 2001)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.097
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.88
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.88
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0239P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                2323
_reflns_number_total             3637
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2047.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210365
_cod_database_fobs_code          2210365