Synthesis, structural studies and photochemistry of cobalt(iii) complexes of anthracenylcyclam macrocyclesElectronic supplementary information (ESI) available: Selected bond lengths and angles and ORTEP diagrams for compound 8 and complexes [Co(3)Cl2]Cl�4H2O, [Co(12)Cl2] and [Co(2)Cl2]Cl�0.5CH3OH. See http://www.rsc.org/suppdata/dt/b3/b305773a/
Funston, Alison M.; Ghiggino, Kenneth P.; Grannas, Martin J.; David McFadyen, W.; Tregloan, Peter A.; Dalton Transactions  (2003) 3704–; doi:10.1039/b305773a

data_7013223
_publ_section_title
;
 Synthesis, structural studies and photochemistry of cobalt(iii)
 complexes of anthracenylcyclam macrocyclesElectronic supplementary
 information (ESI) available: Selected bond lengths and angles and
 ORTEP diagrams for compound 8 and complexes [Co(3)Cl2]Cl&#xFFFD;4H2O,
 [Co(12)Cl2] and [Co(2)Cl2]Cl&#xFFFD;0.5CH3OH. See
 http://www.rsc.org/suppdata/dt/b3/b305773a/
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3704
_journal_paper_doi               10.1039/b305773a
_journal_year                    2003
_chemical_formula_sum            'C25 H44 Cl3 Co N4 O5'
_chemical_formula_weight         645.92
_chemical_name_common
;
trans-(Co(6-(anthracen-9-ylmethyl)-1,4,8,11-
tetraazacyclotetradecane)Cl2) Cl.4H2O
;
_chemical_name_systematic
;
trans-[Co(6-(anthracen-9-ylmethyl)-1,4,8,11-tetraazacyclotetradecane)Cl2]
Cl.4H2O
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 91.034(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8717(15)
_cell_length_b                   6.3706(8)
_cell_length_c                   23.310(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.64
_cell_measurement_theta_min      7.83
_cell_volume                     1614.2(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'ORTEPIII (Farrugia, 1997)'
_computing_publication_material  'WINGX v1.64.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 MachS Diffractometer'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            3639
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.9240
_exptl_absorpt_correction_T_min  0.8625
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Sheldrick, 1976)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3112
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0665
_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^)+(0.0994P)^2^+0.4060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                2066
_reflns_number_total             3112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305773a.txt
_cod_data_source_block           coabs97
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1614.2(4)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7013223