Influence of C-H^...^pi interactions on the solid-state [2+2] cycloaddition reaction of a Ag(I) coordination complex in an inorganic co-crystal
Goutam Kumar Kole; Raghavender Medishetty; Lip Lin Koh; Jagadese J. Vittal; Chem.Commun. 49 (2013) 6298–; doi:10.1039/c3cc42793e

data_7109462
_publ_section_title
;
 Influence of C-H^...^pi interactions on the solid-state [2+2]
 cycloaddition reaction of a Ag(I) coordination complex in an inorganic
 co-crystal
;
_journal_name_full               Chem.Commun.
_journal_page_first              6298
_journal_paper_doi               10.1039/c3cc42793e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C84 H82 Ag3 B3 F12 N2 O2 P4'
_chemical_formula_weight         1859.44
_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                90.704(5)
_cell_angle_beta                 91.621(5)
_cell_angle_gamma                100.084(5)
_cell_formula_units_Z            2
_cell_length_a                   11.776(2)
_cell_length_b                   13.134(2)
_cell_length_c                   25.916(4)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.78
_cell_measurement_theta_min      2.47
_cell_volume                     3944.2(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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42660
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.79
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.9000
_exptl_absorpt_correction_T_min  0.6832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2005)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.463
_refine_diff_density_min         -2.191
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1107
_refine_ls_number_reflns         13854
_refine_ls_number_restraints     540
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0963
_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^)+(0.0500P)^2^+84.3257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2254
_refine_ls_wR_factor_ref         0.2324
_reflns_number_gt                11683
_reflns_number_total             13854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42793e.txt
_cod_data_source_block           b011jj
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3944.2(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109462