Alkaline-earth phosphonate MOFs with reversible hydration-dependent fluorescence.
Fard, Z. H.; Kalinovskyy, Y.; Spasyuk, D. M.; Blight, B. A.; Shimizu, G. K. H.; Chemical communications (Cambridge, England) 52 (2016) 12865–12868; doi:10.1039/c6cc06490f

data_7125054
_publ_section_title
;
 Alkaline-earth phosphonate MOFs with reversible hydration-dependent
 fluorescence.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12865
_journal_page_last               12868
_journal_paper_doi               10.1039/c6cc06490f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C46 H27.41 Ba3.99 N2 O16'
_chemical_formula_sum            'C46 H29.41 Ba3.99 Br0 N2 O20 P6'
_chemical_formula_weight         1664.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-08-05 deposited with the CCDC.
2016-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.59(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.611(9)
_cell_length_b                   8.5490(17)
_cell_length_c                   34.589(3)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.45
_cell_volume                     12535(4)
_computing_cell_refinement       'Mosflm, (Leslie, 2007)'
_computing_data_collection       'MxDC, (Fodje, 2012)'
_computing_data_reduction        'Mosflm, (Leslie, 2007)'
_computing_molecular_graphics    'ShelXle (H\~A1/4bschle, 2011)'
_computing_publication_material  'LinXTL v.  5.5.2 (Spasyuk, 2009)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'MAR300 CCD'
_diffrn_measurement_method       '\k and \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.688790
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            44495
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.661
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    2.695
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6344
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.002
_platon_squeeze_details
;
;
_refine_diff_density_max         2.127
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       0.00058(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         12103
_refine_ls_number_restraints     2298
_refine_ls_restrained_S_all      2.683
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1025P)^2^+459.9994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10321
_reflns_number_total             12103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc06490f2.cif
_cod_data_source_block           zf109_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7125054
_shelxl_version_number           2013-4
_shelx_res_checksum              53782
_shelx_hkl_checksum              86181