Dangling carboxylic-acid functionality in a fish-bone-shaped 2D framework as a hydrogen-bond-donating catalyst in Friedel-Crafts alkylation.
Seal, Nilanjan; Neogi, Subhadip; Chemical communications (Cambridge, England) 59 (2023) 4954–4957; doi:10.1039/d3cc00657c

data_7131443
_publ_section_title
;
 Dangling carboxylic-acid functionality in a fish-bone-shaped 2D framework
 as a hydrogen-bond-donating catalyst in Friedel-Crafts alkylation.
;
_journal_issue                   33
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4954
_journal_page_last               4957
_journal_paper_doi               10.1039/d3cc00657c
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C61 H40 Co2 N11 O12, C31 H20 Co N5 O6'
_chemical_formula_sum            'C92 H60 Co3 N16 O18'
_chemical_formula_weight         1854.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2020-01-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-26 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                97.603(2)
_cell_angle_beta                 97.392(2)
_cell_angle_gamma                100.151(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3607(9)
_cell_length_b                   14.7831(9)
_cell_length_c                   25.4340(18)
_cell_measurement_reflns_used    24065
_cell_measurement_temperature    302.15
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.29
_cell_volume                     4841.6(6)
_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)'
_diffrn_ambient_temperature      302.15
_diffrn_measured_fraction_theta_full 0.9924
_diffrn_measured_fraction_theta_max 0.9924
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            137213
_diffrn_reflns_theta_full        28.3694
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.579
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.2719
_exptl_crystal_description       block
_exptl_crystal_F_000             1901.0007
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.6814
_refine_diff_density_min         -0.8935
_refine_diff_density_rms         0.1200
_refine_ls_d_res_high            0.7479
_refine_ls_d_res_low             8.8950
_refine_ls_goodness_of_fit_ref   1.0792
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    120
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         24065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0792
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1016P)^2^+0.7832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.2178
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                13488
_reflns_number_total             24065
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3cc00657c2.cif
_cod_data_source_block           CSMCRI-21
_cod_depositor_comments
'Adding full bibliography for 7131443--7131444.cif.'
_cod_database_code               7131443
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C01A(H01A), C01C(H01C), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I),
 C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01T(H01T),
 C01V(H01V), C01Z(H01Z), C02B(H02B), C02C(H02C), C02E(H02E), C02G(H02G),
 C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02N(H02N), C02O(H02O),
 C02P(H02P), C02Q(H02Q), C02R(H02R), C02U(H02U), C02V(H02V), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C02Z(H02Z), C03C(H03C), C03E(H03E), C03F(H03F),
 C03G(H03G), C03H(H03H), C03I(H03I), C03J(H03J), C03K(H03K), C03L(H03L),
 C012(H012), C014(H014), C017(H017), C018(H018), C021(H021), C024(H024),
 C025(H025), C026(H026), C027(H027), C028(H028), C030(H030), C032(H032),
 C034(H034), C035(H035), C036(H036), C037(H037), C038(H038), C039(H039)
;
_olex2_submission_special_instructions 'No special instructions were received'