Alkyne Activation by a Porous Silver Coordination Polymer for Heterogeneous Catalysis of Carbon Dioxide Cycloaddition
Zhou, Zhen; He, Cheng; Yang, Lu; Wang, Yefei; Liu, Tao; Duan, Chunying; ACS Catalysis 7 (2017) 2248–; doi:10.1021/acscatal.6b03404

data_4514038
_publ_section_title
;
 Alkyne Activation by a Porous Silver Coordination Polymer for
 Heterogeneous Catalysis of Carbon Dioxide Cycloaddition
;
_journal_issue                   3
_journal_name_full               'ACS Catalysis'
_journal_page_first              2248
_journal_paper_doi               10.1021/acscatal.6b03404
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C15 H12 Ag2 O6'
_chemical_formula_weight         503.99
_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                 97.166(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.064(3)
_cell_length_b                   19.397(2)
_cell_length_c                   11.0996(12)
_cell_measurement_reflns_used    3869
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      2.34
_cell_volume                     5567.7(11)
_computing_cell_refinement       'Bruker SMART'
_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      220(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14265
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.422
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         4.672
_refine_diff_density_min         -2.499
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4898
_refine_ls_number_restraints     517
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0661
_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^)+(0.1080P)^2^+37.4497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                3867
_reflns_number_total             4898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs6b03404_si_002.cif
_cod_data_source_block           Ag-TCPE
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4514037--4514038.cif.
;
_cod_original_cell_volume        5567.7(10)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4514038