Assembly of Silver-Organic Frameworks and Discrete Molecules Containing Embedded 1,3-Butadiyne-1,4-diide with Ancillary Heteroaromatic N-Donor Ligands
Hu, Ting; Zhao, Liang; Mak, Thomas C. W.; Organometallics 31 (2012) 7539–; doi:10.1021/om300838r

data_4079565
_publ_section_title
;
 Assembly of Silver-Organic Frameworks and Discrete Molecules Containing
 Embedded 1,3-Butadiyne-1,4-diide with Ancillary Heteroaromatic N-Donor
 Ligands
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_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              7539
_journal_paper_doi               10.1021/om300838r
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C61 H30 Ag13 Cl7 F27 N7 O19'
_chemical_formula_weight         3328.38
_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                62.2120(10)
_cell_angle_beta                 87.7560(10)
_cell_angle_gamma                76.2510(10)
_cell_formula_units_Z            2
_cell_length_a                   14.6177(8)
_cell_length_b                   18.9092(10)
_cell_length_c                   19.2789(10)
_cell_measurement_reflns_used    80237
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      52.931
_cell_measurement_theta_min      4.804
_cell_volume                     4563.3(4)
_computing_cell_refinement       SAINT(Bruker,2001)
_computing_data_collection       APEX2(Bruker,2003)
_computing_data_reduction        APEX2(Bruker,2003)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0972
_diffrn_reflns_av_sigmaI/netI    0.0958
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            75134
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    3.046
_exptl_absorpt_correction_T_max  0.6414
_exptl_absorpt_correction_T_min  0.5810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3140
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.234
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1132
_refine_ls_number_reflns         21627
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0736
_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^)+(0.1173P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.2076
_reflns_number_gt                14717
_reflns_number_total             21627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300838r_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               4079565