Synergistic valence tautomerism and fluorescence emission in a two-dimensional coordination polymer
Liu, Wen-Ting; Hu, Jie-Sheng; Yu, Meng; Xue, Jin-Peng; Liu, Zhi-Kun; Wang, Jia-Ping; Tao, Jun; Chemical Communications  (2022) –; doi:10.1039/D2CC05883A

data_7131021
_publ_section_title
;
 Synergistic valence tautomerism and fluorescence emission in a
 two-dimensional coordination polymer
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC05883A
_journal_year                    2022
_chemical_formula_moiety         '0.25(C204 H224 Co4 N8 O16), 2(C7 H8)'
_chemical_formula_sum            'C65 H72 Co N2 O4'
_chemical_formula_weight         1004.17
_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     iterative
_audit_creation_date             2022-10-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-27 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.60(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.087(5)
_cell_length_b                   34.674(5)
_cell_length_c                   12.113(2)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      68.45
_cell_measurement_theta_min      2.55
_cell_volume                     7721(3)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      180.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.377
_diffrn_reflns_theta_min         2.720
_exptl_absorpt_coefficient_mu    2.013
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.864
_exptl_crystal_description       block
_exptl_crystal_F_000             2140
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         7162
_refine_ls_number_restraints     262
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0639
_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^)+(0.1179P)^2^+5.0737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.1984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5863
_reflns_number_total             7162
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05883a2.cif
_cod_data_source_block           180k
_cod_original_cell_volume        7722(3)
_cod_database_code               7131021
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.824
_shelx_estimated_absorpt_t_min   0.824
_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. Uiso/Uaniso restraints and constraints
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C28A
\\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C28B \\sim C29B \\sim C30B \\sim C31B \\sim C32B \\sim C33B \\sim C34B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C28, C29, C30, C31, C32, C33, C34, C28A, C29A, C30A, C31A, C32A, C33A, C34A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C28B, C29B, C30B, C31B, C32B, C33B, C34B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 1*[Sof(C28)+Sof(H28A)+Sof(H28B)+Sof(H28C)+Sof(C29)+Sof(C30)+Sof(H30)+Sof(C31)+
 Sof(H31)+Sof(C32)+Sof(H32)+Sof(C33)+Sof(H33)+Sof(C34)+Sof(H34)]+1*[Sof(C28A)+
 Sof(H28D)+Sof(H28E)+Sof(H28F)+Sof(C29A)+Sof(C30A)+Sof(H30A)+Sof(C31A)+
 Sof(H31A)+Sof(C32A)+Sof(H32A)+Sof(C33A)+Sof(H33A)+Sof(C34A)+Sof(H34A)]+1*
 [Sof(C28B)+Sof(H28G)+Sof(H28H)+Sof(H28I)+Sof(C29B)+Sof(C30B)+Sof(H30B)+
 Sof(C31B)+Sof(H31B)+Sof(C32B)+Sof(H32B)+Sof(C33B)+Sof(H33B)+Sof(C34B)+
 Sof(H34B)]=1 with esd of 0.0001
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(C30)=Sof(H30)=Sof(C31)=
 Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=FVAR(1)
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(C30A)=Sof(H30A)=
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=
 Sof(H34A)=FVAR(2)
 Sof(C28B)=Sof(H28G)=Sof(H28H)=Sof(H28I)=Sof(C29B)=Sof(C30B)=Sof(H30B)=
 Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(H32B)=Sof(C33B)=Sof(H33B)=Sof(C34B)=
 Sof(H34B)=FVAR(3)
5.a Me refined with riding coordinates:
 C28(H28A,H28B,H28C), C28B(H28G,H28H,H28I)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22),
 C24(H24), C25(H25), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
 C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A), C34A(H34A), C30B(H30B),
 C31B(H31B), C32B(H32B), C33B(H33B), C34B(H34B)
5.c Fitted hexagon refined as free rotating group:
 C29(C30,C31,C32,C33,C34), C29A(C30A,C31A,C32A,C33A,C34A), C29B(C30B,C31B,C32B,
 C33B,C34B)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C28A(H28D,H28E,H28F)
;
_shelx_res_checksum              76245
_shelx_hkl_checksum              37189
_shelx_fab_checksum              79856
_olex2_submission_special_instructions 'No special instructions were received'