Electrocatalytic, photocatalytic, fluorescence sensing and CO2RR properties of a series of homopolymolybdate hybrid coordination polymers
Zhang, Baoyue; Ying, Jun; Zhang, Xinyue; Wang, Chen; Tian, Aixiang; New Journal of Chemistry 45 (2021) 13340–13348; doi:10.1039/D1NJ02283K

data_7060810
_publ_section_title
;
 Electrocatalytic, photocatalytic, fluorescence sensing and CO2RR
 properties of a series of homopolymolybdate hybrid coordination polymers
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13340
_journal_page_last               13348
_journal_paper_doi               10.1039/D1NJ02283K
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'Mo4 O13, C10 H14 Cu2 N4 O8, H2 O'
_chemical_formula_sum            'C10 H16 Cu2 Mo4 N4 O22'
_chemical_formula_weight         1055.11
_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   mixed
_audit_creation_date             2020-10-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2020-11-17 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.6780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1802(5)
_cell_length_b                   13.4116(6)
_cell_length_c                   15.9634(7)
_cell_measurement_reflns_used    9479
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.323
_cell_measurement_theta_min      2.236
_cell_volume                     2393.45(18)
_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)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17175
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         1.983
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    3.890
_exptl_absorpt_correction_T_max  0.425
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1002 before and 0.0282 after correction.
The Ratio of minimum to maximum transmission is 0.6633.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.928
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.00202(11)
_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   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+3.1612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5087
_reflns_number_total             5945
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02283k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7060809--7060812.cif.'
_cod_database_code               7060810
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O17(H17A,H17B)
2.b Free rotating group:
 O1(H1A,H1B)
2.c Rotating group:
 O15(H15A,H15B), O16(H16A,H16B), O20(H20A,H20B)
2.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8)
;
_shelx_res_checksum              10171
_olex2_submission_special_instructions 'No special instructions were received'