Red and blue luminescent metallo-supramolecular coordination polymers assembled through π–π interactions †
Alcock, Nathaniel W.; Barker, Philip R.; Haider, Johanna M.; Hannon, Michael J.; Painting, Claire L.; Pikramenou, Zoe; Plummer, Edward A.; Rissanen, Kari; Saarenketo, Pauli; Journal of the Chemical Society, Dalton Transactions  (2000) 1447–; doi:10.1039/b000871k

data_7009423
_publ_section_title
;
 Red and blue luminescent metallo-supramolecular coordination polymers
 assembled through \p--\p interactions&#x200A;&#x2020;
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1447
_journal_paper_doi               10.1039/b000871k
_journal_year                    2000
_chemical_formula_sum            'C115 H85 Cd2 F24 N13 O2 P4'
_chemical_formula_weight         2485.64
_space_group_IT_number           2
_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                98.350(10)
_cell_angle_beta                 98.920(10)
_cell_angle_gamma                107.120(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8640(10)
_cell_length_b                   18.7200(10)
_cell_length_c                   21.8500(10)
_cell_measurement_temperature    173(2)
_cell_volume                     5243.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0745
_diffrn_reflns_av_sigmaI/netI    0.1118
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            61863
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.8477
_exptl_absorpt_correction_T_min  0.7638
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1436
_refine_ls_number_reflns         31793
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+2.5922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                16339
_reflns_number_total             31793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000871k.txt
_cod_data_source_block           mh001
_cod_original_cell_volume        5243.5(5)
_cod_database_code               7009423