Robust, Transformable, and Crystalline Single-Node Organometallic Networks Constructed from Ditopic m-Terphenyl Isocyanides.
Agnew, Douglas W.; Gembicky, Milan; Moore, Curtis E.; Rheingold, Arnold L.; Figueroa, Joshua S.; Journal of the American Chemical Society 138 (2016) 15138–15141; doi:10.1021/jacs.6b10460

data_4131168
_publ_section_title
;
 Robust, Transformable, and Crystalline Single-Node Organometallic
 Networks Constructed from Ditopic m-Terphenyl Isocyanides.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15138
_journal_page_last               15141
_journal_paper_doi               10.1021/jacs.6b10460
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         '2(C4 H10 O), 2(C25 H24 N)'
_chemical_formula_sum            'C58 H68 N2 O2'
_chemical_formula_weight         825.14
_chemical_name_common            '[CNArMes2]2'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-10-04
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                104.296(2)
_cell_angle_beta                 90.301(2)
_cell_angle_gamma                104.170(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6957(8)
_cell_length_b                   13.7455(7)
_cell_length_c                   15.3667(9)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.22
_cell_volume                     2513.3(3)
_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      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex-II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            72941
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.358
_diffrn_reflns_theta_max         25.358
_diffrn_reflns_theta_min         2.225
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0778 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.8404.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         9209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0436P)^2^+1.0295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6478
_reflns_number_total             9209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b10460_si_002.cif
_cod_data_source_block           jfig1150
_cod_database_code               4131168
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5S(H5SA,H5SB), C7S(H7SA,H7SB), C1S(H1SA,H1SB), C3S(H3SA,H3SB)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C31(H31), C14(H14), C29(H29), C36(H36), C4(H4), C11(H11), C22(H22),
 C45(H45), C20(H20), C48(H48), C39(H39)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C16(H16A,H16B,H16C), C24(H24A,H24B,
 H24C), C13(H13A,H13B,H13C), C25(H25A,H25B,H25C), C44(H44A,H44B,H44C), C49(H49A,
 H49B,H49C), C38(H38A,H38B,H38C), C6S(H6SA,H6SB,H6SC), C35(H35A,H35B,H35C),
 C47(H47A,H47B,H47C), C41(H41A,H41B,H41C), C8S(H8SA,H8SB,H8SC), C2S(H2SA,H2SB,
 H2SC), C4S(H4SA,H4SB,H4SC)
;
_shelx_res_checksum              4215
_shelx_hkl_checksum              18348
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'