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_4342181
_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         'C23 H25 Co2 N O13'
_chemical_formula_sum            'C23 H25 Co2 N O13'
_chemical_formula_weight         641.30
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.32(3)
_cell_angle_beta                 103.67(3)
_cell_angle_gamma                109.51(3)
_cell_formula_units_Z            2
_cell_length_a                   10.570(2)
_cell_length_b                   10.659(2)
_cell_length_c                   13.810(3)
_cell_measurement_reflns_used    3760
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8804
_cell_measurement_theta_min      1.6240
_cell_volume                     1331.5(7)
_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      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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    0.0520
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6252
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         4228
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.7792
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_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 no solvent molecules per asymmetric unit'
_refine_diff_density_max         1.617
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6252
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0900P)^2^+2.1286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                4953
_reflns_number_total             6252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502369y_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1331.5(5)
_cod_original_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4342181