Efficient Photoluminescence via Metal‒Ligand Alteration in a New MOFs Family
Sava Gallis, Dorina F.; Rohwer, Lauren E. S.; Rodriguez, Mark A.; Nenoff, Tina M.; Chemistry of Materials 26 (2014) 2943–; doi:10.1021/cm500700z

data_4001943
_publ_section_related_literature
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_publ_section_title
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 Efficient Photoluminescence via Metal--Ligand Alteration in a New MOFs
 Family
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_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2943
_journal_paper_doi               10.1021/cm500700z
_journal_volume                  26
_journal_year                    2014
_chemical_formula_moiety         'C108 H64 In6 N12 O48, 15(C3 H7 N O)'
_chemical_formula_sum            'C153 H169 In6 N27 O63'
_chemical_formula_weight         4083.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           73
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_symmetry_space_group_name_Hall  '-I 2b 2c'
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_atom_sites_solution_primary     direct
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.092(18)
_cell_length_b                   34.184
_cell_length_c                   34.184(19)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      14.76
_cell_measurement_theta_min      1.8
_cell_volume                     37501(3)
_computing_cell_refinement       'APEX II (Bruker, 2007)'
_computing_data_collection       'APEX II (Bruker, 2007)'
_computing_data_reduction        'APEX II (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Bruker, 2000) and Mercury (Macrae, et al., 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008; Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008; Bruker, 2000)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'omega and phi 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  0.1742
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_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30707
_diffrn_reflns_theta_full        14.76
_diffrn_reflns_theta_max         14.76
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.9085
_exptl_absorpt_correction_T_min  0.8671
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             16592
_exptl_crystal_size_max          0.18
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_refine_diff_density_max         0.432
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     334
_refine_ls_number_reflns         3611
_refine_ls_number_restraints     293
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0939
_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^)+(0.1735P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2569
_refine_ls_wR_factor_ref         0.2762
_reflns_number_gt                2204
_reflns_number_total             3611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm500700z_si_003.cif
_cod_data_source_block           compound3_SMOF-5
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 

 Adding full bibliography for 4001942--4001943.cif.
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_cod_original_cell_volume        37501(29)
_cod_database_code               4001943