An anionic Na(i)-organic framework platform: separation of organic dyes and post-modification for highly sensitive detection of picric acid.
Chen, Di-Ming; Tian, Jia-Yue; Wang, Zhuo-Wei; Liu, Chun-Sen; Chen, Min; Du, Miao; Chemical communications (Cambridge, England) 53 (2017) 10668–10671; doi:10.1039/c7cc06073d

data_7125313
_publ_section_title
;
 An anionic Na(i)-organic framework platform: separation of organic dyes
 and post-modification for highly sensitive detection of picric acid.
;
_journal_issue                   77
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10668
_journal_page_last               10671
_journal_paper_doi               10.1039/c7cc06073d
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C24 H12 N3 Na2.58333 O6'
_chemical_formula_sum            'C24 H12 N3 Na2.58333 O6'
_chemical_formula_weight         497.76
_space_group_crystal_system      cubic
_space_group_IT_number           219
_space_group_name_Hall           'F -4a 2 3'
_space_group_name_H-M_alt        'F -4 3 c'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1m74pp
_audit_creation_date             2016-07-08
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-07-28 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            96
_cell_length_a                   48.1642(8)
_cell_length_b                   48.1642(8)
_cell_length_c                   48.1642(8)
_cell_measurement_reflns_used    2696
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.3310
_cell_measurement_theta_min      4.1210
_cell_volume                     111731(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
  1 omega  -63.00  -33.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000   30.0000 30

  2 omega   44.00  104.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0974 -125.0000  -60.0000 60

  3 omega   38.00  110.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947 -111.0000  -30.0000 72

  4 omega   52.00   92.00   1.0000  160.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947  -37.0000  120.0000 40
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0597963000
_diffrn_orient_matrix_UB_12      -0.0121903000
_diffrn_orient_matrix_UB_13      0.0200644000
_diffrn_orient_matrix_UB_21      0.0153225000
_diffrn_orient_matrix_UB_22      -0.0617584000
_diffrn_orient_matrix_UB_23      0.0079557000
_diffrn_orient_matrix_UB_31      0.0176669000
_diffrn_orient_matrix_UB_32      0.0120972000
_diffrn_orient_matrix_UB_33      0.0604861000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15687
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.036
_diffrn_reflns_theta_min         3.178
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             24328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         7387
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0954
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1617P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2603
_refine_ls_wR_factor_ref         0.2877
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                3198
_reflns_number_total             7387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc06073d2.cif
_cod_data_source_block           1
_cod_depositor_comments
;

2024-03-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C288 H144 N36 Na31 O72'
_cod_original_formula_weight         5973.07
_cod_original_formula_moiety         '0.13(C2304 H1152 N288 Na248 O576)'
_cod_original_formula_units_Z            8
_cod_original_cell_volume        111731(5)
_cod_original_sg_symbol_Hall     'F -4c 2 3'
_cod_database_code               7125313
_chemical_oxdiff_formula         'C H O N Na Al'
_reflns_odcompleteness_completeness 65.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_platon_squeeze_void_probe_radius 1.20
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8(2) 0.2(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C24-C21
 1.51 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C7 \\sim C6 \\sim C5 \\sim C0AA \\sim C3: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15), C19(H19),
 C20(H20), C22(H22), C23(H23), C0AA(H0AA)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'