Net-Clipping: An Approach to Deduce the Topology of Metal-Organic Frameworks Built with Zigzag Ligands.
Ortín-Rubio, Borja; Ghasempour, Hosein; Guillerm, Vincent; Morsali, Ali; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel; Journal of the American Chemical Society 142 (2020) 9135–9140; doi:10.1021/jacs.0c03404

data_4134913
_publ_section_title
;
 Net-Clipping: An Approach to Deduce the Topology of Metal-Organic
 Frameworks Built with Zigzag Ligands.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9135
_journal_page_last               9140
_journal_paper_doi               10.1021/jacs.0c03404
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         '0.25(C68 H60 Cu4 N12 O20)'
_chemical_formula_sum            'C17 H15 Cu N3 O5'
_chemical_formula_weight         404.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-03-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.22(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.170(5)
_cell_length_b                   18.680(5)
_cell_length_c                   10.350(5)
_cell_measurement_reflns_used    2451
_cell_measurement_temperature    100
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1
_cell_volume                     1928.7(15)
_computing_cell_refinement       'xds kabsch et al., 2010'
_computing_data_collection       'mxcube, Gabadinho et a., 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    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'Pilatus DECTRIS 6M'
_diffrn_measurement_method       'w/ scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82653
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13038
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        29.730
_diffrn_reflns_theta_max         33.863
_diffrn_reflns_theta_min         2.333
_exptl_absorpt_coefficient_mu    1.748
_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    1.394
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2211
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1201P)^2^+1.7784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2057
_reflns_number_total             2211
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c03404_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4134913--4134914.cif.'
_cod_database_code               4134913
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.613
_shelx_estimated_absorpt_t_min   0.572
_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. Rigid bond restraints
 C1AA, O3, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Rigid body (RIGU) restrains
 O3, C1AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O3(0.5) C1AA(0.5) H1AA(0.5) C2AA(0.5) H2AA(0.5) H2AB(0.5)
 H2AC(0.5) N2(0.5) C3AA(0.5) H3AA(0.5) H3AB(0.5) H3AC(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C0AA(H0AA), C3(H3), C5(H5), C1AA(H1AA)
5.b Idealised Me refined as rotating group:
 C2AA(H2AA,H2AB,H2AC), C3AA(H3AA,H3AB,H3AC)
;
_shelx_res_checksum              60571
_shelx_hkl_checksum              85248
_shelx_fab_checksum              25890
_olex2_submission_special_instructions 'No special instructions were received'