Di-μ-acetato-<i>O</i>:<i>O</i>'-di-μ-acetato-<i>O</i>,<i>O</i>':<i>O</i>'-bis{[(cyclopentadienyl)tris(dimethylphosphito-<i>P</i>)cobalt-<i>O</i>,<i>O</i>',<i>O</i>'']neodymium(III)}
Roh, Soo-Gyun; Jeong, Jong Hwa; Acta Crystallographica Section C 56 (2000) e120–e121; doi:10.1107/S0108270100003243

data_2010838
_publ_section_title
Di-\m-acetato-<i>O</i>:<i>O</i>'-di-\m-acetato-<i>O</i>,<i>O</i>':<i>O</i>'-bis{[(cyclopentadienyl)tris(dimethylphosphito-<i>P</i>)cobalt-<i>O</i>,<i>O</i>',<i>O</i>'']neodymium(III)}
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e120
_journal_page_last               e121
_journal_paper_doi               10.1107/S0108270100003243
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Co2 Nd2 (C5 H5)2 (C2 H3 O2)4 (C2 H6 O3 P1)6]'
_chemical_formula_sum            'C30 H58 Co2 Nd2 O26 P6'
_chemical_formula_weight         1426.96
_chemical_name_systematic
; Bis[(\m-\kO:O'-acetato)(\m-\kO:\m-\k^2^O'-acetato){(cyclopentadienyl)tris
(dimethylphosphito-P)cobalt-O,O',O"}neodymium(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.541(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0685(9)
_cell_length_b                   11.9199(9)
_cell_length_c                   15.7428(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      11
_cell_volume                     2603.5(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .929
_diffrn_measured_fraction_theta_max .929
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .013
_diffrn_reflns_av_sigmaI/netI    .0206
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5598
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        .1
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.851
_exptl_absorpt_correction_T_max  .320
_exptl_absorpt_correction_T_min  .273
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(MolEN; Fair, 1990)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tetragonal rod'
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .40
_refine_diff_density_max         2.461
_refine_diff_density_min         -1.001
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          .051
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0677P)^2^+14.4440P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .123
_reflns_number_gt                4212
_reflns_number_total             4744
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0226.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2010838
_cod_database_fobs_code          2010838