Encapsulation of manganese and cobalt complexes within resorcin[4]arene dimers
Drachnik, Amanda M.; Kumari, Harshita; Barnes, Charles L.; Deakyne, Carol A.; Atwood, Jerry L.; CrystEngComm 16 (2014) 7172–; doi:10.1039/C4CE00556B

data_7217441
_publ_section_title
;
 Encapsulation of manganese and cobalt complexes within resorcin[4]arene
 dimers
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              7172
_journal_paper_doi               10.1039/C4CE00556B
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C92 H132 Co O22 S6, 2(N O3), 4(C2 H6 O S)'
_chemical_formula_sum            'C100 H156 Co N2 O32 S10'
_chemical_formula_weight         2277.79
_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_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                89.4720(10)
_cell_angle_beta                 80.7000(10)
_cell_angle_gamma                79.3000(10)
_cell_formula_units_Z            1
_cell_length_a                   12.3562(3)
_cell_length_b                   12.5049(3)
_cell_length_c                   19.3386(4)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.1
_cell_measurement_theta_min      2.3
_cell_volume                     2896.85(12)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28152
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.181
_diffrn_reflns_theta_min         3.598
_diffrn_source                   'Incoatec microfocus Cu tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    3.461
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 G\"ottingen, Germany).
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1213
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.538
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         10707
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0906P)^2^+3.0900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9639
_reflns_number_total             10707
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             7215971
_cod_data_source_file            c4ce00556b1.cif
_cod_data_source_block           2AD77_1
_cod_database_code               7217441
_shelx_estimated_absorpt_t_min   0.478
_shelx_estimated_absorpt_t_max   0.723
_shelxl_version_number           2013-4
_shelx_res_checksum              18920