Dinuclear Ag(i) metallamacrocycles of bis-N-heterocyclic carbenes bridged by calixarene fragments: synthesis, structure and chemosensing behavior
Lin, Cai-Xia; Kong, Xiao-Fei; Li, Qing-Shan; Zhang, Zheng-Zhi; Yuan, Yao-Feng; Xu, Feng-Bo; CrystEngComm 15 (2013) 6948–; doi:10.1039/c3ce40918j

data_7210404
_publ_section_title
;
 Dinuclear Ag(i) metallamacrocycles of bis-N-heterocyclic carbenes bridged
 by calixarene fragments: synthesis, structure and chemosensing behavior
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              6948
_journal_paper_doi               10.1039/c3ce40918j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C42 H56 Ag2 F12 N8 O2 P2'
_chemical_formula_weight         1210.63
_chemical_name_common            complexes
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.808(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.903(4)
_cell_length_b                   10.785(3)
_cell_length_c                   21.922(7)
_cell_measurement_reflns_used    10424
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      1.3
_cell_volume                     4942(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       '\w and \f 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  0.0889
_diffrn_reflns_av_sigmaI/netI    0.0957
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29406
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.8948
_exptl_absorpt_correction_T_min  0.8480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         8468
_refine_ls_number_restraints     470
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1667
_refine_ls_R_factor_gt           0.1235
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+105.7685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2438
_reflns_number_gt                5971
_reflns_number_total             8468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40918j.txt
_cod_data_source_block           shelx
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7210404