Structural diversity of copper(i) alkynyl cluster-based coordination polymers utilizing bifunctional pyridine carboxylic acid ligands
Liu, Zheng; Fang, Jun-Jie; Wang, Zhi-Yi; Xie, Yun-Peng; Lu, Xing; Nanoscale 16 (2024) 17817–17824; doi:10.1039/D4NR02543A

data_1572497
_publ_section_title
;
 Structural diversity of copper(i) alkynyl cluster-based coordination
 polymers utilizing bifunctional pyridine carboxylic acid ligands
;
_journal_issue                   38
_journal_name_full               Nanoscale
_journal_page_first              17817
_journal_page_last               17824
_journal_paper_doi               10.1039/D4NR02543A
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C39 H43 Cu6 F6 N O4'
_chemical_formula_sum            'C39 H43 Cu6 F6 N O4'
_chemical_formula_weight         1084.98
_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             2024-06-12
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-12 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                115.220(3)
_cell_angle_beta                 97.199(2)
_cell_angle_gamma                111.483(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6843(10)
_cell_length_b                   14.1427(9)
_cell_length_c                   14.7359(10)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.52
_cell_measurement_theta_min      2.59
_cell_volume                     2097.4(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device       'three-circle diffractometer'
_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  0.0642
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.893
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19018
_diffrn_reflns_point_group_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.360
_diffrn_reflns_theta_min         1.621
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.053
_exptl_absorpt_correction_T_max  0.7030
_exptl_absorpt_correction_T_min  0.5807
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1622 before and 0.1122 after correction.
The Ratio of minimum to maximum transmission is 0.8260.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.625
_refine_diff_density_min         -2.020
_refine_diff_density_rms         0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         6855
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.1275
_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^)+(0.3000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3268
_refine_ls_wR_factor_ref         0.3380
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6082
_reflns_number_total             6855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nr02543a2.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 1572496--1572504.cif.'
_cod_database_code               1572497
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.580
_shelx_estimated_absorpt_t_min   0.580
_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. Restrained distances
 F00G-C01B \\sim F00H-C01B
 with sigma of 0.02
 F00U-C01B \\sim F00V-C01B
 with sigma of 0.02
 F01A-C01B \\sim F01B-C01B
 with sigma of 0.02
3. Rigid bond restraints
 C00J, C00S, C010, C014, C01H, C01J
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O008, F009, O00A, F00C, F00E, F00G, C00H, C00Q, C00R, F00U, F01A, C01B, C01C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O008, F009, O00A, F00C, F00E, C00H, C00Q, C00R, C01B, C01C, F00H, F00V, F01B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C00J) \\sim Ueq, Uanis(C00S) \\sim Ueq, Uanis(C010) \\sim Ueq,
Uanis(C014) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01J) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O008) \\sim Ueq, Uanis(F009) \\sim Ueq, Uanis(O00A) \\sim Ueq,
Uanis(F00C) \\sim Ueq, Uanis(F00E) \\sim Ueq, Uanis(F00G) \\sim Ueq,
Uanis(C00H) \\sim Ueq, Uanis(C00Q) \\sim Ueq, Uanis(C00R) \\sim Ueq,
Uanis(F00U) \\sim Ueq, Uanis(F01A) \\sim Ueq, Uanis(C01B) \\sim Ueq,
Uanis(C01C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O008) \\sim Ueq, Uanis(F009) \\sim Ueq, Uanis(O00A) \\sim Ueq,
Uanis(F00C) \\sim Ueq, Uanis(F00E) \\sim Ueq, Uanis(C00H) \\sim Ueq,
Uanis(C00Q) \\sim Ueq, Uanis(C00R) \\sim Ueq, Uanis(C01B) \\sim Ueq,
Uanis(C01C) \\sim Ueq, Uanis(F00H) \\sim Ueq, Uanis(F00V) \\sim Ueq,
Uanis(F01B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F01A) \\sim Ueq, Uanis(F00G) \\sim Ueq, Uanis(F00U) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(F00H)=Sof(F00V)=Sof(F01B)=1-FVAR(1)
 Sof(F00G)=Sof(F00U)=Sof(F01A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00M(H00M), C00O(H00O), C00W(H00W), C012(H012), C013(H013),
 C016(H016)
6.b Idealised Me refined as rotating group:
 C00V(H00A,H00B,H00C), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C018(H01G,
 H01H,H01I), C01D(H01J,H01K,H01L), C01E(H01M,H01N,H01O), C01F(H01P,H01Q,H01R),
 C01G(H01S,H01T,H01U), C01H(H01V,H01W,H01X), C01I(H01Y,H,HA), C01J(H01Z,HB,HC),
 C01K(H01,HD,HE)
;
_shelx_res_checksum              45115
_olex2_submission_special_instructions 'No special instructions were received'