Tunable, Ligand-Based Emission from Inorganic−Organic Frameworks: A New Approach to Phosphors for Solid State Lighting and Other Applications
Furman, Joshua D.; Warner, Alina Y.; Teat, Simon J.; Mikhailovsky, Alexander A.; Cheetham, Anthony K.; Chemistry of Materials 22 (2010) 2255–; doi:10.1021/cm9030733

data_4000946
_publ_section_title
;
 Tunable, Ligand-Based Emission from Inorganic&#x2212;Organic Frameworks:
 A New Approach to Phosphors for Solid State Lighting and Other
 Applications
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2255
_journal_paper_doi               10.1021/cm9030733
_journal_volume                  22
_journal_year                    2010
_chemical_formula_moiety         'C30 H22 O15 Sr2, 2(H2 O)'
_chemical_formula_sum            'C30 H26 O17 Sr2'
_chemical_formula_weight         833.75
_chemical_name_common            'Strontium Fluorenonate'
_chemical_name_systematic        ?
_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_method           SHELXL-97
_cell_angle_alpha                72.437(4)
_cell_angle_beta                 78.722(5)
_cell_angle_gamma                85.437(4)
_cell_formula_units_Z            2
_cell_length_a                   8.578(2)
_cell_length_b                   11.836(3)
_cell_length_c                   15.626(4)
_cell_measurement_reflns_used    12952
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      51.953
_cell_measurement_theta_min      4.834
_cell_volume                     1483.0(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0618
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_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12487
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.683
_exptl_absorpt_correction_T_max  .832
_exptl_absorpt_correction_T_min  .588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, 1990'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             836
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.510
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5769
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                3793
_reflns_number_total             5769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9030733_si_003.cif
_cod_data_source_block           al1abs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1483.1(7)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4000946