Self-assembly of new fluorescent Pd(ii) and Pt(ii) 2,7-diazapyrenium-based metallocycles and study of their inclusion complexes and [3]catenanes
Blanco, Victor; García, Marcos D.; Peinador, Carlos; Quintela, José M.; Chemical Science 2 (2011) 2407–; doi:10.1039/c1sc00508a

data_1515539
_publ_section_title
;
 Self-assembly of new fluorescent Pd(ii) and Pt(ii)
 2,7-diazapyrenium-based metallocycles and study of their inclusion
 complexes and [3]catenanes
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              2407
_journal_paper_doi               10.1039/c1sc00508a
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C122 H144 F18 N14 O46 Pd2 S6'
_chemical_formula_weight         3289.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.676(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0255(5)
_cell_length_b                   20.4941(8)
_cell_length_c                   28.0429(12)
_cell_measurement_reflns_used    30755
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.705
_cell_measurement_theta_min      5.823
_cell_volume                     6897.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            155604
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.9248
_exptl_absorpt_correction_T_min  0.7899
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.935
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         17198
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.1062
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0947P)^2^+58.5774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2562
_refine_ls_wR_factor_ref         0.2712
_reflns_number_gt                13781
_reflns_number_total             17198
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1sc00508a.txt
_cod_data_source_block           0854549_b2_0s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1515539