First single-crystal X-ray diffraction study of a lanthanide tricarbonate complex: [Co(NH3)6][Sm(CO3)3(H2O)]·4H2O
Clark, David L.; Donohoe, Robert J.; Gordon, John C.; Gordon, Pamela L.; Keogh, D. Webster; Scott, Brian L.; Tait, C. Drew; Watkin, John G.; Journal of the Chemical Society, Dalton Transactions  (2000) 1975–; doi:10.1039/b000778l

data_7009413
_publ_contact_author
;
John G. Watkin
CST-18
MS J514
Los Alamos National Laboratory
Los Alamos, NM 87545 USA
;
_publ_section_title
;
 First single-crystal X-ray diffraction study of a lanthanide
 tricarbonate complex: [Co(NH3)6][Sm(CO3)3(H2O)]&#x00B7;4H2O
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1975
_journal_paper_doi               10.1039/b000778l
_journal_year                    2000
_chemical_formula_sum            'C3 H28 Co N6 O14 Sm'
_chemical_formula_weight         581.59
_chemical_name_systematic
; 
Cobalt(III)hexamine[aquo(samariumtricarbonato)]tetraaquosolvate 
;
_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'
_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                 125.668(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.895(2)
_cell_length_b                   6.7568(6)
_cell_length_c                   14.5776(14)
_cell_measurement_temperature    203(2)
_cell_volume                     1752.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1336
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    4.346
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1156
_exptl_crystal_preparation       'crystallized from water'
_refine_diff_density_max         1.304
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         1336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                1234
_reflns_number_total             1336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000778l.txt
_cod_data_source_block           ccd254b
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7009413