Optimal Binding of Acetylene to a Nitro-Decorated Metal-Organic Framework.
Duong, Thien D.; Sapchenko, Sergey A.; da Silva, Ivan; Godfrey, Harry G. W.; Cheng, Yongqiang; Daemen, Luke L.; Manuel, Pascal; Ramirez-Cuesta, Anibal J; Yang, Sihai; Schröder, Martin; Journal of the American Chemical Society 140 (2018) 16006–16009; doi:10.1021/jacs.8b08504

data_4133098
_publ_section_title
;
 Optimal Binding of Acetylene to a Nitro-Decorated Metal-Organic
 Framework.
;
_journal_issue                   47
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16006
_journal_page_last               16009
_journal_paper_doi               10.1021/jacs.8b08504
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C28 H14 N2 O10'
_chemical_formula_sum            'C28 H14 Cu2 N2 O10'
_chemical_formula_weight         665.49
_chemical_name_common            MFM-102-NH2
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-07-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-22 deposited with the CCDC.
2018-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   18.3453(8)
_cell_length_b                   18.3453(8)
_cell_length_c                   52.3638(16)
_cell_measurement_reflns_used    6376
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.9290
_cell_measurement_theta_min      4.3720
_cell_volume                     15262.0(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            13519
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.722
_diffrn_reflns_theta_min         4.376
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.652
_exptl_crystal_description       blocks
_exptl_crystal_F_000             3006
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.059
_refine_diff_density_max         1.559
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         3764
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.279
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0836
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2756
_refine_ls_wR_factor_ref         0.2895
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3155
_reflns_number_total             3764
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b08504_si_003.cif
_cod_data_source_block           cutddb-sr
_cod_original_cell_volume        15262.0(13)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4133098
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.868
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N1-C8 = N2-C10
 1.4 with sigma of 0.01
 N1-C8 \\sim N2-C10
 with sigma of 0.02
 N2-C9 \\sim N2-C11
 with sigma of 0.02
 N1-C9 \\sim N1-C7
 with sigma of 0.02
3. Restrained planarity
 C9, C10, C11, N2
 with sigma of 0.1
 C7, C8, C9, N1
 with sigma of 0.1
4. Others
 Fixed Sof: C7(0.5) H7(0.5) C8(0.5) H8(0.5) C9(0.5) C10(0.5) H10(0.5) C11(0.5)
 H11(0.5) N2(0.25) N1(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C7(H7), C8(H8), C10(H10), C11(H11)
5.b Fitted hexagon refined as free rotating group:
 C6(C7,C8,C9,C10,C11)
;
_shelx_res_checksum              17762
_shelx_hkl_checksum              80457
_olex2_submission_special_instructions 'No special instructions were received'