Co(II) coordination polymers constructed from a bent chiral linker: influencing framework topology using co-ligands
Tay, Hui Min; Hua, Carol; CrystEngComm  (2020) –; doi:10.1039/D0CE01172J

data_7241250
_publ_section_title
;
 Co(II) coordination polymers constructed from a bent chiral linker:
 influencing framework topology using co-ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01172J
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C64 H56 Co2 N8 O12'
_chemical_formula_sum            'C64 H56 Co2 N8 O12'
_chemical_formula_weight         1247.02
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-08-10 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.56(3)
_cell_angle_beta                 91.12(3)
_cell_angle_gamma                108.32(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1300(18)
_cell_length_b                   10.290(2)
_cell_length_c                   17.500(4)
_cell_measurement_reflns_used    17492
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.782
_cell_measurement_theta_min      1.164
_cell_volume                     1560.2(6)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58460
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.782
_diffrn_reflns_theta_min         1.164
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.006
_refine_diff_density_max         0.393
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.023(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         17492
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1081P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1841
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.872
_reflns_number_gt                11079
_reflns_number_total             17492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01172j2.cif
_cod_data_source_block           compound_1
_cod_database_code               7241250
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.977(19)
 0.023(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C27) = Uanis(C26) = Uanis(C31)
Uanis(C28) = Uanis(C25) = Uanis(C27) = Uanis(C26) = Uanis(C31) = Uanis(C32) =
Uanis(O4) = Uanis(O5)
Uanis(C27) = Uanis(C30)
4. Others
 Sof(O4)=Sof(C25)=Sof(C32)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(N9)=
 Sof(H9A)=1-FVAR(1)
 Sof(N8)=Sof(H8A)=Sof(O5)=Sof(C27)=Sof(H27)=Sof(C26)=Sof(C31)=Sof(C30)=
 Sof(H30)=FVAR(1)
5.a Riding coordinates:
 N8(H8A)
5.b Ternary CH refined with riding coordinates:
 C43(H43), C57(H57), C62(H62), C33(H33)
5.c Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C61(H61A,H61B), C37(H37A,H37B), C35(H35A,H35B), C34(H34A,
 H34B), C36(H36A,H36B), C60(H60A,H60B), C58(H58A,H58B)
5.d Aromatic/amide H refined with riding coordinates:
 N6(H6), C11(H11), C14(H14), C7(H7), N7(H7A), N5(H5), C12(H12), C17(H17),
 C8(H8), C10(H10), C4(H4), C18(H18), C23(H23), C42(H42), C54(H54), C24(H24),
 C1(H1), C55(H55), C20(H20), C69(H69), C9(H9), C46(H46), C51(H51), C19(H19),
 C45(H45), C15(H15), C5(H5A), C66(H66), C41(H41), C2(H2), C68(H68), C65(H65),
 C52(H52), C28(H28), C29(H29), C27(H27), C30(H30), N9(H9A)
;
_shelx_res_checksum              71373
_shelx_fab_checksum              35793
_olex2_submission_special_instructions 'No special instructions were received'