Detection of adsorbates on emissive MOF surfaces with X-ray photoelectron spectroscopy.
Yan, Jingjing; Carl, Alexander D.; Maag, Alex R.; MacDonald, John C.; Müller, Peter; Grimm, Ronald L.; Burdette, Shawn C.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4520–4529; doi:10.1039/c8dt04404j

data_7049218
_publ_section_title
;
 Detection of adsorbates on emissive MOF surfaces with X-ray photoelectron
 spectroscopy.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4520
_journal_page_last               4529
_journal_paper_doi               10.1039/c8dt04404j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C25 H19 N3 O4 Zn, C3 H7 N O'
_chemical_formula_sum            'C28 H26 N4 O5 Zn'
_chemical_formula_weight         563.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2018-07-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-26 deposited with the CCDC.    2019-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.566(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1475(19)
_cell_length_b                   15.602(2)
_cell_length_c                   14.578(2)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.05
_cell_measurement_theta_min      2.41
_cell_volume                     2724.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9944
_diffrn_measured_fraction_theta_max 0.9944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39345
_diffrn_reflns_theta_full        33.1271
_diffrn_reflns_theta_max         33.13
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.8722
_exptl_absorpt_correction_T_min  0.4254
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.3747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1169.7379
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.8556
_refine_diff_density_min         -0.8047
_refine_diff_density_rms         0.0893
_refine_ls_d_res_high            0.6503
_refine_ls_d_res_low             8.4557
_refine_ls_goodness_of_fit_ref   1.0594
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    46
_refine_ls_number_parameters     345
_refine_ls_number_reflns         10334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0594
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+1.5337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                8084
_reflns_number_total             10334
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8dt04404j2.cif
_cod_data_source_block           Shawn260_0m
_cod_depositor_comments
'Adding full bibliography for 7049217--7049218.cif.'
_cod_database_code               7049218
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C5(H5a,H5b)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2a), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
  C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27)
2.c Idealised Me refined as rotating group:
 C102(H10a,H10b,H10c), C101(H10d,H10e,H10f)
;
_olex2_submission_special_instructions 'No special instructions were received'