“Structural and magnetic characterization of a 1D chain of [Co(II)2(μ-aqua)(μ-carboxylate)2] strung cores”
Alborés, Pablo; Rentschler, Eva; Dalton Transactions  (2009) 2609–2615; doi:10.1039/b820594a

data_7000931
_publ_section_title
;
 &#x201C;Structural and magnetic characterization of a 1D chain of
 [Co(II)2(\m-aqua)(\m-carboxylate)2] strung cores&#x201D;
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2609
_journal_page_last               2615
_journal_paper_doi               10.1039/b820594a
_journal_year                    2009
_chemical_formula_sum            'C232 H384 Co16 N32 O84'
_chemical_formula_weight         5908.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 116.13(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   33.93(12)
_cell_length_b                   13.31(5)
_cell_length_c                   20.23(8)
_cell_measurement_temperature    173(2)
_cell_volume                     8202(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1876
_diffrn_reflns_av_sigmaI/netI    0.1725
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            92006
_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.9789
_exptl_absorpt_correction_T_min  0.8327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         9552
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.806
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                3920
_reflns_number_total             9552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B820594A.txt
_cod_data_source_block           pa_343_0m
_cod_original_cell_volume        8199(76)
_cod_database_code               7000931