Crystal structure of bis[tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II)] tetranitrate <i>N</i>,<i>N</i>'-(1,4-phenylenedicarbonyl)diglycine solvate octahydrate
Pook, Niels-Patrick; Hentrich, Philipp; Gjikaj, Mimoza; Acta Crystallographica Section E 71 (2015) 910–914; doi:10.1107/S2056989015013006

data_2240915
_publ_section_title
;
 Crystal structure of
 bis[tris(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)]
 tetranitrate <i>N</i>,<i>N</i>'-(1,4-phenylenedicarbonyl)diglycine
 solvate octahydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              910
_journal_page_last               914
_journal_paper_doi               10.1107/S2056989015013006
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Co (C12 H8 N2)3]2 (N O3)4, C12 H12 N2 O6, 8H2 O'
_chemical_formula_moiety
'2(C36 H24 Co N6 2+), 4(N O3 -), (C12 H12 N2 O6), 8(H2 O)'
_chemical_formula_sum            'C84 H76 Co2 N18 O26'
_chemical_formula_weight         1871.48
_chemical_name_systematic
;
Bis[tris(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)] tetranitrate
<i>N</i>,<i>N</i>'-(1,4-phenylenedicarbonyl)diglycine monosolvate octahydrate
;
_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                85.403(13)
_cell_angle_beta                 73.421(14)
_cell_angle_gamma                82.020(12)
_cell_formula_units_Z            1
_cell_length_a                   10.6663(18)
_cell_length_b                   14.314(2)
_cell_length_c                   14.573(3)
_cell_measurement_reflns_used    7956
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      0.995
_cell_volume                     2109.9(7)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2007)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       \w-scans
_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  0.1381
_diffrn_reflns_av_sigmaI/netI    0.1300
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21841
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  0.9610
_exptl_absorpt_correction_T_min  0.8185
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>X-AREA</i>; Stoe, 2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.485
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         7956
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0736
_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^)+(0.0452P)^2^+0.3752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                4701
_reflns_number_total             7956
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5178sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2109.8(6)
_cod_database_code               2240915
_cod_database_fobs_code          2240915