Solvent templates induced porous metal-organic materials: conformational isomerism and catalytic activity.
Ding, Ran; Huang, Chao; Lu, Jingjing; Wang, Junning; Song, Chuanjun; Wu, Jie; Hou, Hongwei; Fan, Yaoting; Inorganic chemistry 54 (2015) 1405–1413; doi:10.1021/ic502369y

data_4342182
_publ_section_title
;
 Solvent templates induced porous metal-organic materials: conformational
 isomerism and catalytic activity.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1405
_journal_page_last               1413
_journal_paper_doi               10.1021/ic502369y
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C42 H50 Co5 O30'
_chemical_formula_sum            'C42 H50 Co5 O30'
_chemical_formula_weight         1329.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.362(5)
_cell_length_b                   22.491(5)
_cell_length_c                   22.738(5)
_cell_measurement_reflns_used    7664
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.8207
_cell_measurement_theta_min      2.4681
_cell_volume                     11947(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       dtprofit.ref
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5531
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         4228
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  0.9185
_exptl_absorpt_correction_T_min  0.8692
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5416
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_platon_squeeze_details
'The unit cell includes a large region of disordered solvent water molecules, which could not be modeled as discrete atomic sites. We employed PLATON/SQUEEZE to calculate the diffraction contribution of the solvent water molecules and, thereby, to produce a set of solvent-free diffraction intensities.Combing single-crystal structures, elemental microanalyses, TGA and the electron count of the SQUEEZE results, about two water molecules per asymmetric unit'
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.200
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5531
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0869
_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^)+(0.1604P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2160
_refine_ls_wR_factor_ref         0.2477
_reflns_number_gt                3244
_reflns_number_total             5531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502369y_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342180--4342182.cif.
;
_cod_original_cell_volume        11948(4)
_cod_original_sg_symbol_Hall     'F 2 -2d  '
_cod_original_sg_symbol_H-M      'Fdd2 '
_cod_database_code               4342182