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_7242495
_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
'C86 H108 B6 Cu4 Fe2 N28 O12 S6 W2, 3(C4 H10 O), 2(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C106 H150 B8 Cu4 F8 Fe2 N32 O15 S6 W2'
_chemical_formula_weight         3276.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-03-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2021-03-04 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.7990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6045(5)
_cell_length_b                   27.3658(10)
_cell_length_c                   20.1424(7)
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.20
_cell_volume                     6944.3(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      119.98
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            152383
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.197
_exptl_absorpt_coefficient_mu    2.620
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             3308
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.708
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         15941
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+34.2486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1599
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12554
_reflns_number_total             15941
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00206f2.cif
_cod_data_source_block           mo_b191127b_0ma_a
_cod_depositor_comments
'Adding full bibliography for 7242495--7242496.cif.'
_cod_database_code               7242495
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C52-C51
 1.53 with sigma of 0.001
 C37-C38 = C37-C36A
 1.53 with sigma of 0.001
 N17-C52
 1.16 with sigma of 0.001
 O8-C55 = O8-C54
 1.44 with sigma of 0.005
 C53-C54
 1.52 with sigma of 0.005
 C4-C3
 1.53 with sigma of 0.005
 F2-B4 = F3B-B4 = F4-B4 = F1B-B4
 1.35 with sigma of 0.005
 C50-C49
 1.53 with sigma of 0.005
 N16-C49
 1.16 with sigma of 0.005
 N16-C50
 2.716 with sigma of 0.001
 N17-C51
 2.69 with sigma of 0.001
 C35A-C36A \\sim C35A-C34
 with sigma of 0.02
 C54-C53 \\sim C56-C55
 with sigma of 0.02
 C52-C51 \\sim C52-N17
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(H37C)=Sof(H37D)=Sof(H28C)=Sof(H28D)=Sof(H34C)=Sof(H34D)=Sof(H31C)=
 Sof(H31D)=Sof(H25C)=Sof(H25D)=Sof(H22C)=Sof(H22D)=Sof(C35B)=Sof(H35A)=
 Sof(H35B)=Sof(C23B)=Sof(H23A)=Sof(H23B)=Sof(C30B)=Sof(H30A)=Sof(H30B)=
 Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C29B)=Sof(H29C)=Sof(H29D)=Sof(C36B)=
 Sof(H36C)=Sof(H36D)=1-FVAR(1)
 Sof(H37A)=Sof(H37B)=Sof(H28A)=Sof(H28B)=Sof(H34A)=Sof(H34B)=Sof(H31A)=
 Sof(H31B)=Sof(H25A)=Sof(H25B)=Sof(H22A)=Sof(H22B)=Sof(C36A)=Sof(H36A)=
 Sof(H36B)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=
 Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C35A)=
 Sof(H35C)=Sof(H35D)=FVAR(1)
 Fixed Sof: O8(0.5) C54(0.5) H54A(0.5) H54B(0.5) C53(0.5) H53A(0.5) H53B(0.5)
 H53C(0.5) C55(0.5) H55A(0.5) H55B(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5)
5.a Ternary CH refined with riding coordinates:
 B1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C37(H37C,H37D), C28(H28A,H28B), C28(H28C,H28D), C34(H34C,
 H34D), C34(H34A,H34B), C31(H31C,H31D), C31(H31A,H31B), C25(H25A,H25B),
 C25(H25C,H25D), C22(H22C,H22D), C22(H22A,H22B), C45(H45A,H45B), C44(H44A,H44B),
  C36A(H36A,H36B), C29A(H29A,H29B), C35B(H35A,H35B), C23B(H23A,H23B), C30B(H30A,
 H30B), C24A(H24A,H24B), C54(H54A,H54B), C23A(H23C,H23D), C24B(H24C,H24D),
 C29B(H29C,H29D), C30A(H30C,H30D), C35A(H35C,H35D), C36B(H36C,H36D), C55(H55A,
 H55B)
5.c Aromatic/amide H refined with riding coordinates:
 C40(H40), C41(H41), C8(H8), C13(H13), C23(H23), C3(H3), C17(H17), C16(H16),
 C42(H42), C20(H20), C19(H19)
5.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C15(H15A,H15B,
 H15C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C43(H43A,H43B,H43C), C46(H46A,H46B,
 H46C), C53(H53A,H53B,H53C), C51(H51A,H51B,H51C), C50(H50A,H50B,H50C), C56(H56A,
 H56B,H56C)
;
_shelx_res_checksum              78649
_shelx_hkl_checksum              52788
_olex2_submission_special_instructions 'No special instructions were received'