Secondary amine-functionalised metal‒organic frameworks: direct syntheses versus tandem post-synthetic modifications
Keenan, Luke L.; Hamzah, Harina Amer; Mahon, Mary F.; Warren, Mark R.; Burrows, Andrew D.; CrystEngComm 18 (2016) 5710–; doi:10.1039/C6CE01270A

data_7225730
_publ_section_title
;
 Secondary amine-functionalised metal--organic frameworks: direct
 syntheses versus tandem post-synthetic modifications
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5710
_journal_paper_doi               10.1039/C6CE01270A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C78.1 H74.6 N3 O13 S1.95 Zn4'
_chemical_formula_weight         1587.20
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-05-29 deposited with the CCDC.
2016-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.8577(2)
_cell_length_b                   25.8577(2)
_cell_length_c                   25.8577(2)
_cell_measurement_reflns_used    13993
_cell_measurement_temperature    250(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device
;
CrystalLogic Kappa (3 circle)
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_source         Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34574
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         24.201
_diffrn_reflns_theta_min         1.527
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       blocks
_exptl_crystal_F_000             6555
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
TITL dlk11 in Fm-3m
CELL   25.8577   25.8577   25.8577     90.00     90.00     90.00
SPGR Fm-3m
C101 1.000 0.500 0.000 !       2.57 eA-3
C102 0.500 0.500 0.000 !       2.23 eA-3
C103 0.980 0.023-0.004 !       2.15 eA-3
C104 0.485 0.015 0.015 !       2.09 eA-3
C105 0.035 0.500 0.000 !       1.95 eA-3
C106 0.459 0.039 0.002 !       1.65 eA-3
Q107 0.817 0.314 0.314 !       1.16 eA-3
C108 0.117 0.500 0.000 !       1.14 eA-3
C109 0.032 0.101 0.486 !       1.07 eA-3
Q110 0.639 0.361 0.361 !       0.88 eA-3
C111 0.569 0.073 0.421 !       0.76 eA-3
Q112 1.000 0.119 0.389 !       0.75 eA-3
Q113 0.369 0.478 0.368 !       0.67 eA-3
C114 0.855 0.355 0.355 !       0.57 eA-3
C115 0.897 0.102 0.001 !       0.55 eA-3
C116 0.976 0.164 0.020 !       0.54 eA-3
C117 0.331 0.167 0.335 !       0.51 eA-3
C118 0.382 0.118 0.118 !       0.51 eA-3
C119 0.319 0.046 0.454 !       0.51 eA-3
C120 0.918 0.501 0.211 !       0.50 eA-3

;
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0640
_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^)+(0.1173P)^2^+36.0469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                816
_reflns_number_total             824
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01270a2.cif
_cod_data_source_block           dlk11_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225726--7225730.cif.
;
_cod_original_cell_volume        17289.0(4)
_cod_original_formula_sum        'C78.10 H74.60 N3 O13 S1.95 Zn4'
_cod_database_code               7225730
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.947
_shelxl_version_number           2014-3
_shelx_res_checksum              24326
_platon_squeeze_void_probe_radius 1.20
_shelx_fab_checksum              99754