From Stimuli-Responsive Polymorphic Organic Dye Crystals to Photoluminescent Cationic Open-Framework Metal Phosphate
Yu-Chuan Chang; Sue-Lein Wang; Journal of the American Chemical Society 134 (2012) 9848–9851; doi:10.1021/ja302009h

data_4118071
_publ_section_title
;
 From Stimuli-Responsive Polymorphic Organic Dye Crystals to
 Photoluminescent Cationic Open-Framework Metal Phosphate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9848
_journal_page_last               9851
_journal_paper_doi               10.1021/ja302009h
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         (C10O8H4)[Zn2(H2PO4)2(C13N4H18)]
_chemical_formula_sum            'C38 H30 N2 O16 P2 Zn2'
_chemical_formula_weight         963.32
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2671(5)
_cell_length_b                   17.1198(9)
_cell_length_c                   24.8416(13)
_cell_measurement_reflns_used    7743
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      1.44
_cell_volume                     3941.1(4)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_collection       'Bruker Smart APEX '
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_molecular_graphics    'SAINT V7.34A (Bruker AXS, 2006)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27786
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0758P)^2^+1.7670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                3396
_reflns_number_total             5040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja302009h_si_002_4.cif
_cod_data_source_block           NTHU-12
_cod_database_code               4118071