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_1570205
_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         'C26 H28 Cu2 N2 O14'
_chemical_formula_sum            'C26 H28 Cu2 N2 O14'
_chemical_formula_weight         719.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-24
_audit_creation_method
;
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
_cell_angle_beta                 123.683(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.7885(7)
_cell_length_b                   11.2616(2)
_cell_length_c                   20.4116(4)
_cell_measurement_reflns_used    12908
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.2961208424
_cell_measurement_theta_min      1.39912719224
_cell_volume                     6654.2(3)
_computing_cell_refinement       'XDS (Kabsch W., 2010)'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        'XDS (Kabsch W., 2010)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'MD2M - Maatel'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82656
_diffrn_reflns_av_R_equivalents  0.2282
_diffrn_reflns_av_unetI/netI     0.1471
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25884
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        26.389
_diffrn_reflns_theta_max         26.389
_diffrn_reflns_theta_min         1.636
_diffrn_source                   'ALBA BL13-XALOC, in-vacuum undulator (IVU21)'
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.108
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0797
_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^)+(0.1544P)^2^+10.1884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2317
_refine_ls_wR_factor_ref         0.2420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3110
_reflns_number_total             4166
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04406h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1570205--1570207.cif.'
_cod_database_code               1570205
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.872
_shelx_estimated_absorpt_t_min   0.855
_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
 N2-C5
 1.399 with sigma of 0.02
 C5-C6
 2.2 with sigma of 0.02
3. Rigid bond restraints
 O00V, C4, N2, C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C00U, O006, O004
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C00U, C00G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C00F, C00I, C00J, C00M, C00O, C00G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C00U \\sim O006 \\sim O004 \\sim C00G: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C00G \\sim C00M \\sim C00J \\sim C00I \\sim C00F \\sim C00O: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C00U) \\sim Ueq, Uanis(O004) \\sim Ueq, Uanis(O006) \\sim Ueq,
Uanis(C00G) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C00M) \\sim Ueq, Uanis(C00J) \\sim Ueq, Uanis(C00I) \\sim Ueq,
Uanis(C00F) \\sim Ueq, Uanis(C00O) \\sim Ueq, Uanis(C00G) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C00U) = Uanis(O006) = Uanis(O004)
Uanis(C00G) = Uanis(C00O) = Uanis(C00M)
5.a Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00T(H00T), C00X(H00X), C4(H4)
5.b Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C012(H01G,
 H01H,H01I), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C)
;
_shelx_res_checksum              73678
_shelx_fab_checksum              64672
_olex2_submission_special_instructions 'No special instructions were received'