Hexaamminecobalt(III) aquabis(nitrilotriacetato-κ^4^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'')gadolinate(III) octahydrate
Baldwin, Steven M.; Kastner, M. E.; Acta Crystallographica Section C 58 (2002) m611–m612; doi:10.1107/S0108270102019601

data_2013097
_publ_section_title
;Hexaamminecobalt(III)
 aquabis(nitrilotriacetato-\k^4^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'')gadolinate(III)
 octahydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m611
_journal_page_last               m612
_journal_paper_doi               10.1107/S0108270102019601
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Co (N H3)6] [Gd (C6 H6 N O6)2 (H2 O)] , 8H2 O'
_chemical_formula_moiety         'Co H18 N6 3+ , C12 H14 Gd N2 O13 3- , 8H2 O'
_chemical_formula_sum            'C12 H48 Co Gd N8 O21'
_chemical_formula_weight         856.76
_chemical_name_systematic
;Hexaamminecobalt(III)
 aquabis(nitrilotriacetato-\k^4^N,O,O',O'')gadolinate(III)
octahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 113.55(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.760(2)
_cell_length_b                   20.625(4)
_cell_length_c                   14.109(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     3137.1(13)
_computing_cell_refinement       'Please provide missing information'
_computing_data_collection       'Please provide missing information'
_computing_data_reduction        'Please provide missing information'
_computing_molecular_graphics    'Please provide missing information'
_computing_publication_material  'Please provide missing information'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker R3'
_diffrn_measurement_method       \q/2\q
_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  0.056
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7452
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        16
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.718
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(SHELXTL-Plus; Sheldrick, 1990)'
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      1.77(3)
_exptl_crystal_density_method    'flotation in what'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.76
_refine_diff_density_min         -4.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0968P)^2^+15.8892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.161
_refine_ls_wR_factor_ref         0.172
_reflns_number_gt                5526
_reflns_number_total             7126
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1390.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013097
_cod_database_fobs_code          2013097