Inducing magnetic communication in caged dinuclear Co(ii) systems.
Caballero-Jiménez, Judith; Habib, Fatemah; Ramírez-Rosales, Daniel; Grande-Aztatzi, Rafael; Merino, Gabriel; Korobkov, Ilia; Singh, Mukesh Kumar; Rajaraman, Gopalan; Reyes-Ortega, Yasmi; Murugesu, Muralee; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8649–8659; doi:10.1039/c5dt00497g

data_7034646
_publ_section_title
;
 Inducing magnetic communication in caged dinuclear Co(ii) systems.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8649
_journal_page_last               8659
_journal_paper_doi               10.1039/c5dt00497g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C40 H65 Cl3 Co2 N8 O16'
_chemical_formula_weight         1138.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-01-21 deposited with the CCDC.
2015-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                101.540(2)
_cell_angle_beta                 100.071(2)
_cell_angle_gamma                94.943(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8993(4)
_cell_length_b                   12.1898(5)
_cell_length_c                   18.1111(6)
_cell_measurement_reflns_used    6657
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.28
_cell_volume                     2514.19(16)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26583
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_min         1.752
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         10116
_refine_ls_number_restraints     1084
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1244P)^2^+3.6966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5819
_reflns_number_total             10116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00497g2.cif
_cod_data_source_block           mm233
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7034646--7034652.cif.
;
_cod_database_code               7034646
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.908
_shelxl_version_number           2013-4
_shelx_res_checksum              8119