Molecular assembly of two [Co(II)4] linear arrays
David Aguila; Leoni Barrios; Olivier Roubeau; Simon Teat; Guillem Aromi; Chem.Commun. 47 (2011) 707–; doi:10.1039/c0cc03646c

data_7105819
_publ_section_title
;
 Molecular assembly of two [Co(II)4] linear arrays
;
_journal_name_full               Chem.Commun.
_journal_page_first              707
_journal_paper_doi               10.1039/c0cc03646c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
'C124 H94 Co8 N22 O28, 2(C7 H8), 4(N O3), 6(H2 O)'
_chemical_formula_sum            'C138 H122 Co8 N26 O46'
_chemical_formula_weight         3352.06
_chemical_name_systematic
;
?
;
_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                65.59(3)
_cell_angle_beta                 70.26(3)
_cell_angle_gamma                87.57(3)
_cell_formula_units_Z            1
_cell_length_a                   12.775(3)
_cell_length_b                   16.956(3)
_cell_length_c                   18.838(4)
_cell_measurement_reflns_used    55394
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      1.9
_cell_volume                     3474.9(17)
_computing_cell_refinement       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       MxCube
_computing_data_reduction        'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'phi rotation at various kappa'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'ESRF BM16'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75150
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13157
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL2000, Otwinoski, 2003'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.279
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.0110(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1066
_refine_ls_number_reflns         13157
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0792
_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^)+(0.1336P)^2^+7.8260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2403
_reflns_number_gt                9567
_reflns_number_total             13157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03646C.TXT
_cod_data_source_block           MF47
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105819