Compositional control of pore geometry in multivariate metal-organic frameworks: an experimental and computational study.
Cadman, Laura K.; Bristow, Jessica K.; Stubbs, Naomi E.; Tiana, Davide; Mahon, Mary F.; Walsh, Aron; Burrows, Andrew D.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 4316–4326; doi:10.1039/c5dt04045k

data_7037661
_publ_section_title
;
 Compositional control of pore geometry in multivariate metal-organic
 frameworks: an experimental and computational study.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4316
_journal_page_last               4326
_journal_paper_doi               10.1039/c5dt04045k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '0.25(C88 H56 N15.2 O32 Zn8)'
_chemical_formula_sum            'C22 H21.8 N3.8 O8 Zn2'
_chemical_formula_weight         598.17
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-11-13
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Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
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_audit_update_record
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2015-11-13 deposited with the CCDC.
2015-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.7265(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3434(4)
_cell_length_b                   14.7669(3)
_cell_length_c                   19.2363(4)
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_cell_measurement_temperature    150(2)
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_cell_volume                     4343.63(17)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_min         4.162
_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    0.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabloid
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
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_refine_diff_density_max         0.611
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4259
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0966P)^2^+4.7843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3429
_reflns_number_total             4259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04045k2.cif
_cod_data_source_block           s14adb4_sq
_cod_depositor_comments
'Adding full bibliography for 7037655--7037663.cif.'
_cod_original_formula_sum        'C22 H21.80 N3.80 O8 Zn2'
_cod_database_code               7037661
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.870
_shelx_estimated_absorpt_t_min   0.653
_shelx_fab_checksum              13948
_olex2_submission_special_instructions 'No special instructions were received'