Supramolecular Polymers with [Co(en)3]3+Cores (en = ethylenediamine)
Liebig, Thomas J.; Ruschewitz, Uwe; Crystal Growth & Design 12 (2012) 5402–; doi:10.1021/cg3010085

data_4506862
_publ_section_title
;
 Supramolecular Polymers with [Co(en)3]3+Cores (en = ethylenediamine)
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5402
_journal_paper_doi               10.1021/cg3010085
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C6 H24 Co N6, 1.5(C4 O4), 4(H2 O)'
_chemical_formula_sum            'C12 H32 Co N6 O10'
_chemical_formula_weight         479.43
_chemical_name_common            '[Co(en)3]ADC3/2 x 4 H2O'
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.53(2)
_cell_angle_beta                 72.56(2)
_cell_angle_gamma                71.337(19)
_cell_formula_units_Z            2
_cell_length_a                   8.5645(14)
_cell_length_b                   10.8666(19)
_cell_length_c                   12.352(2)
_cell_measurement_reflns_used    3648
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.6
_cell_volume                     1037.3(3)
_computing_cell_refinement
;
IPDS program system (Stoe IPDS V2.87, 1996/97)
;
_computing_data_collection
;
IPDS program system (Stoe IPDS V2.87, 1996/97)
;
_computing_data_reduction
;
IPDS program system (Stoe IPDS V2.87, 1996/97)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_measurement_method       '\f scans'
_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  0.1217
_diffrn_reflns_av_sigmaI/netI    0.1817
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8810
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-RED; Stoe & Cie, 2001; the crystal shape was optimized by
X-SHAPE; Stoe & Cie, 1999)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.740
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3433
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.741
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0065P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                1770
_reflns_number_total             3648
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg3010085_si_001.cif
_cod_data_source_block           ltj100
_cod_database_code               4506862