Supramolecular isomers: the first 3-fold interpenetrating 8-connected hex-c3 net and an unusual 4-fold interpenetrating 65.8 net
Yang, Jin; Ma, Jian-Fang; Batten, Stuart R.; Ng, Seik Weng; Liu, Ying-Ying; CrystEngComm 13 (2011) 5296–; doi:10.1039/c1ce05775h

data_7206432
_publ_section_title
;
 Supramolecular isomers: the first 3-fold interpenetrating 8-connected
 hex-c3 net and an unusual 4-fold interpenetrating 65.8 net
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5296
_journal_paper_doi               10.1039/c1ce05775h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C56 H44 Co2 N12 O8'
_chemical_formula_sum            'C56 H44 Co2 N12 O8'
_chemical_formula_weight         1130.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 117.669(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.5402(6)
_cell_length_b                   16.4113(3)
_cell_length_c                   15.8608(5)
_cell_measurement_reflns_used    4571
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.04
_cell_measurement_theta_min      3.95
_cell_volume                     5196.2(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10271
_diffrn_reflns_theta_full        67.04
_diffrn_reflns_theta_max         67.04
_diffrn_reflns_theta_min         3.95
_exptl_absorpt_coefficient_mu    5.571
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         4571
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1044P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                3137
_reflns_number_total             4571
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1ce05775h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5196.2(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7206432