One-dimensional and two-dimensional coordination polymers from cluster modular construction
Li, Jie; Tan, Yi; Cao, Chen; Wang, Zhi-Kang; Niu, Zheng; Song, Ying-Lin; Lang, Jian-Ping; CrystEngComm 23 (2021) 3160–3166; doi:10.1039/D1CE00206F

data_7242496
_publ_section_title
;
 One-dimensional and two-dimensional coordination polymers from cluster
 modular construction
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3160
_journal_page_last               3166
_journal_paper_doi               10.1039/D1CE00206F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C114 H140 B8 Cu6 Fe3 N36 O26 S8 W2'
_chemical_formula_sum            'C114 H140 B8 Cu6 Fe3 N36 O26 S8 W2'
_chemical_formula_weight         3690.06
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-03-07
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_audit_update_record
;
2021-03-07 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   22.8904(7)
_cell_length_b                   22.8904(7)
_cell_length_c                   27.7745(9)
_cell_measurement_reflns_used    9555
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.31
_cell_volume                     12603.3(7)
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.02
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            253131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_min         1.790
_exptl_absorpt_coefficient_mu    1.682
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.712
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         10441
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0689
_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^)+(0.1232P)^2^+73.7611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7575
_reflns_number_total             10441
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00206f2.cif
_cod_data_source_block           t
_cod_depositor_comments
'Adding full bibliography for 7242495--7242496.cif.'
_cod_original_cell_volume        12603.3(9)
_cod_database_code               7242496
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.921
_shelx_estimated_absorpt_t_min   0.786
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 C10B, C9, C8B, C7B, N3, C11B
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C10B) \\sim Ueq,
Uanis(C11B) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8B)
\\sim Ueq, Uanis(C8A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(S2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C7B) = Uanis(C7A)
Uanis(C8B) = Uanis(C8A)
Uanis(C10A) = Uanis(C10B)
Uanis(C11A) = Uanis(C11B)
4. Others
 Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=1-
 FVAR(1)
 Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=
 FVAR(1)
5.a Ternary CH refined with riding coordinates:
 B2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C19(H19A,
 H19B), C20(H20A,H20B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7B(H7B), C8B(H8B), C10A(H10A), C11A(H11A), C7A(H7A), C8A(H8A),
 C10B(H10B), C11B(H11B)
5.d Fitted hexagon refined as free rotating group:
 C9(C10A,C11A,N3,C7A,C8A)
5.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_shelx_res_checksum              45157
_shelx_hkl_checksum              36060
_olex2_submission_special_instructions 'No special instructions were received'