A unique microporous copper trimesate selenite with high selectivity for CO2
Papaefstathiou, Giannis S.; Subrahmanyam, Kota S.; Armatas, Gerasimos S.; Malliakas, Christos D.; Kanatzidis, Mercouri G.; Manos, Manolis J.; CrystEngComm 16 (2014) 3483–; doi:10.1039/c4ce00091a

data_7215069
_publ_section_title
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 A unique microporous copper trimesate selenite with high selectivity for
 CO2
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_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3483
_journal_paper_doi               10.1039/c4ce00091a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C18 H10 Cu4 O17 Se, 6(H2O)'
_chemical_formula_sum            'C18 H22 Cu4 O23 Se'
_chemical_formula_weight         939.48
_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                 100.869(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.0363(18)
_cell_length_b                   12.1733(4)
_cell_length_c                   14.1609(5)
_cell_measurement_reflns_used    18969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.90
_cell_measurement_theta_min      2.84
_cell_volume                     6947.1(5)
_computing_cell_refinement       X-AREA
_computing_data_reduction        X-AREA
_computing_molecular_graphics
;
 DIAMOND (Brandenburg, 2006)
 MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17377
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    3.547
_exptl_absorpt_correction_T_max  0.8892
_exptl_absorpt_correction_T_min  0.6800
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-Shape2
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.988
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6115
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0639
_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^)+(0.0569P)^2^+88.6114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                4682
_reflns_number_total             6115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00091a2.cif
_cod_data_source_block           MINOF-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7215069