Single-crystal-to-single-crystal direct cross-linking and photopolymerisation of a discrete Ag(I) complex to give a 1D polycyclobutane coordination polymer.
Dutta, Saikat; Bučar, Dejan-Krešimir; Elacqua, Elizabeth; MacGillivray, Leonard R.; Chemical communications (Cambridge, England) 49 (2013) 1064–1066; doi:10.1039/c2cc36458a

data_7112433
_publ_section_title
;
 Single-crystal-to-single-crystal direct cross-linking and
 photopolymerisation of a discrete Ag(I) complex to give a 1D
 polycyclobutane coordination polymer.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1064
_journal_page_last               1066
_journal_paper_doi               10.1039/c2cc36458a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C52 H40 Ag2 Cl6 N4 O6'
_chemical_formula_sum            'C52 H40 Ag2 Cl6 N4 O6'
_chemical_formula_weight         1245.32
_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_date             2011-05-14T23:56:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.692(7)
_cell_angle_beta                 102.484(6)
_cell_angle_gamma                103.767(5)
_cell_formula_units_Z            1
_cell_length_a                   8.9589(10)
_cell_length_b                   11.5427(13)
_cell_length_c                   13.4841(14)
_cell_measurement_reflns_used    4217
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.00
_cell_volume                     1296.8(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury (Macrae, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7008
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.8965
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.49
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4480
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.664
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+1.4130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                2672
_reflns_number_total             4480
_reflns_threshold_expression     >2\s(I)
_cod_duplicate_entry             7108804
_cod_data_source_file            c2cc36458a.txt
_cod_data_source_block           2
_cod_original_cell_volume        1296.8(2)
_cod_database_code               7112433