(Picolinato-κ^2^<i>N</i>,<i>O</i>)[tris(2-isopropyl-1<i>H</i>-imidazol-4-yl-κ<i>N</i>^3^)phosphane]cobalt(II) nitrate
Reiss, Guido J.; Börgardts, Markus; Kunz, Peter C.; Acta Crystallographica Section E 68 (2012) m265–m266; doi:10.1107/S1600536812004485

data_2233945
_publ_section_title
;
 (Picolinato-\k^2^<i>N</i>,<i>O</i>)[tris(2-isopropyl-1<i>H</i>-imidazol-4-yl-\k<i>N</i>^3^)phosphane]cobalt(II)
 nitrate
;
_journal_coeditor_code           NC2266
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m265
_journal_page_last               m266
_journal_paper_doi               10.1107/S1600536812004485
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C6 H4 N O2) (C18 H27 N6 P)] N O3 '
_chemical_formula_moiety         'C24 H31 Co N7 O2 P +, N O3 -'
_chemical_formula_sum            'C24 H31 Co N8 O5 P'
_chemical_formula_weight         601.47
_chemical_name_systematic
;
(Picolinato-\k^2^<i>N</i>,<i>O</i>)[Tris(2-isopropyl-1<i>H</i>-imidazol-
4-yl-\k<i>N</i>^3^)phosphane]cobalt(II) nitrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.491(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4012(5)
_cell_length_b                   10.7035(3)
_cell_length_c                   17.8548(5)
_cell_measurement_reflns_used    6583
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.1971
_cell_measurement_theta_min      3.2541
_cell_volume                     2943.20(15)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 16.2711
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Equatorial mounted graphite monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12068
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0170P)^2^+2.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                4526
_reflns_number_total             5760
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nc2266.cif
_cod_data_source_block           I
_cod_original_cell_volume        2943.21(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233945
_cod_database_fobs_code          2233945