Four POM-based complexes modified by multi-nuclear clusters: structures, photocatalytic, supercapacitor and chromogenic properties
Ma, Shufang; Ying, Jun; Zhang, Yanping; Tian, Aixiang; CrystEngComm  (2022) –; doi:10.1039/D2CE00255H

data_7244633
_publ_section_title
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 Four POM-based complexes modified by multi-nuclear clusters: structures,
 photocatalytic, supercapacitor and chromogenic properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00255H
_journal_year                    2022
_chemical_formula_moiety         'C12 H19 Cl Cu2 Mo4 N6 O14'
_chemical_formula_sum            'C12 H19 Cl Cu2 Mo4 N6 O14'
_chemical_formula_weight         1017.62
_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
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc27zf4t
_audit_creation_date             2021-05-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2021-05-20 deposited with the CCDC.	2022-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                65.3820(10)
_cell_angle_beta                 81.493(2)
_cell_angle_gamma                62.9260(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2067(10)
_cell_length_b                   11.2692(10)
_cell_length_c                   12.4783(11)
_cell_measurement_reflns_used    4772
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.21
_cell_volume                     1274.0(2)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0121
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9380
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.387
_diffrn_reflns_theta_min         2.044
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.730
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6506
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0546 before and 0.0222 after correction.
The Ratio of minimum to maximum transmission is 0.8725.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    2.653
_exptl_crystal_F_000             976
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0190P)^2^+1.5403P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5392
_reflns_number_total             6334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00255h2.cif
_cod_data_source_block           compound1
_cod_database_code               7244633
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 O00B(H00B), C00Y(H00Y), C012(H012)
2.b Secondary CH2 refined with riding coordinates:
 C00W(H00A,H00C), C00X(H00D,H00E), C00Z(H00F,H00G), C010(H01A,H01B), C011(H01C,
 H01D), C013(H01E,H01F)
2.c Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V)
;
_olex2_submission_special_instructions 'No special instructions were received'