Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel; Chemical science 14 (2023) 12984–12994; doi:10.1039/d3sc04406h

data_1570206
_publ_section_title
;
 Net-clipping as a top-down approach for the prediction of topologies of
 MOFs built from reduced-symmetry linkers.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              12984
_journal_page_last               12994
_journal_paper_doi               10.1039/d3sc04406h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C21 H23 Cu N O9'
_chemical_formula_sum            'C21 H23 Cu N O9'
_chemical_formula_weight         496.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2bc'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-04-20
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-06-15 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean
'Pilatus DECTRIS 6M, 424 x 435mm active area, 6 Mpixels'
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_diffrn_measured_fraction_theta_max 0.813
_diffrn_measurement_device_type  'MD2M - Maatel'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
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_diffrn_source                   'ALBA BL13-XALOC, in-vacuum undulator (IVU21)'
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_exptl_crystal_colour            'clear dark blue'
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_exptl_crystal_colour_modifier   dark
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_exptl_crystal_description       block
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                3668
_reflns_number_total             4377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04406h2.cif
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_cod_depositor_comments
'Adding full bibliography for 1570205--1570207.cif.'
_cod_original_cell_volume        2085.2(7)
_cod_database_code               1570206
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_shelx_estimated_absorpt_t_max   0.907
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H7AA-C7AA
 0.9 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C1(H1), C2AA(H2AA), C3AA(H3AA)
3.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C9AA(H9AA,
 H9AB,H9AC), C14(H14A,H14B,H14C)
;
_shelx_res_checksum              53081
_olex2_submission_special_instructions 'No special instructions were received'