A hydrogen-bonded and π‒π assembled 3D supramolecular network, [Co(en)3]·1.5(C5O5), with 1D microporous hydrophilic channels showing reversible water ad/de-sorption property
Wang, Chih-Chieh; Yeh, Chang-Tsung; Cheng, Yi-Ting; Chen, I-Hsuan; Lee, Gene-Hsiang; Shih, Wei-Ju; Sheu, Hwo-Shuenn; Fedorov, Vladimir E.; CrystEngComm 14 (2012) 4637–; doi:10.1039/c2ce25327e

data_7215043
_publ_section_title
;
 A hydrogen-bonded and \p--\p assembled 3D supramolecular network,
 [Co(en)3]&#x00B7;1.5(C5O5), with 1D microporous hydrophilic channels
 showing reversible water ad/de-sorption property
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4637
_journal_paper_doi               10.1039/c2ce25327e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C27 H60 Co2 N12 O21'
_chemical_formula_weight         1006.73
_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                 101.391(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.964(2)
_cell_length_b                   16.0632(13)
_cell_length_c                   8.6180(7)
_cell_measurement_reflns_used    1056
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.70
_cell_measurement_theta_min      2.54
_cell_volume                     4066.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega 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  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12975
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.9142
_exptl_absorpt_correction_T_min  0.8038
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            deep-yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.477
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0963P)^2^+2.2223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1936
_reflns_number_gt                3207
_reflns_number_total             4671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25327e.txt
_cod_data_source_block           ic15429
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4066.4(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7215043