Dual metal centers within a water-stable Co/Ni bimetallic metal-triazolate framework contribute to durable photocatalysis for water treatment.
Zheng, Minling; Liu, Yubo; Zhang, Qifu; Li, Wenjing; Zhang, Yong; Feng, Guangxue; Hu, Yating; Huang, Shaoming; Nanoscale 16 (2024) 20082–20088; doi:10.1039/d4nr03940h

data_1572855
_publ_section_title
;
 Dual metal centers within a water-stable Co/Ni bimetallic
 metal-triazolate framework contribute to durable photocatalysis for water
 treatment.
;
_journal_issue                   43
_journal_name_full               Nanoscale
_journal_page_first              20082
_journal_page_last               20088
_journal_paper_doi               10.1039/d4nr03940h
_journal_volume                  16
_journal_year                    2024
_chemical_formula_sum            'C24 H24 Co N36 Ni2'
_chemical_formula_weight         993.04
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_update_record
;
2024-08-24 deposited with the CCDC.	2024-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.0812(29)
_cell_length_b                   17.0812
_cell_length_c                   17.0812
_cell_measurement_temperature    300
_cell_volume                     4983.7(8)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'SmartLabTM 9kW'
_diffrn_radiation_polarisn_ratio 0.7000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_exptl_crystal_density_diffrn    2.6470
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02000
_pd_meas_2theta_range_max        80.00000
_pd_meas_2theta_range_min        5.00000
_pd_phase_name                   MET-4
_pd_proc_2theta_range_inc        0.02000
_pd_proc_2theta_range_max        80.01244
_pd_proc_2theta_range_min        5.01244
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;
Background function: "chebyschev-1" function with 36 terms:
    1.6803(20)e5, 2.540(22)e4, -3.427(18)e4, 2.289(11)e4, -1.157(9)e4, 
    3.90(11)e3, 1.6(11)e2, -2.35(11)e3, 2.11(11)e3, -1.03(9)e3, 
    2.3(8)e2, 2.7(8)e2, -2.5(8)e2, -1.1(10)e2, 3.9(12)e2, 8.1(12)e2, 
    -1.9(8)e2, 2.2(7)e2, -5.8(8)e2, -2.6(8)e2, 2.1(8)e2, 1.5(9)e2, 
    -3.0(7)e2, -2.9(7)e2, 7.6(7)e2, 3.2(7)e2, -6.0(8)e2, -2.5(7)e2, 
    5.1(9)e2, 7(6)e1, -3.9(7)e2, -3.9(7)e2, -8(6)e1, 7.9(7)e2, 
    3.4(7)e2, -1.8(7)e2, 
;
_pd_proc_ls_pref_orient_corr
;
Simple spherical harmonic correction Order = 34
    Coefficients:  0:0:C(4,1) = 2.04(12); 0:0:C(6,1) = -1.33(4); 
    0:0:C(8,1) = 1.07(20); 0:0:C(10,1) = 4.03(7); 0:0:C(12,1) = 4.8(6); 
    0:0:C(12,2) = 3.23(24); 0:0:C(14,1) = 2.75(25); 0:0:C(16,1) = -4.9(4); 
    0:0:C(16,2) = 0.03(11); 0:0:C(18,1) = -2.6(4); 0:0:C(18,2) = 14.4(9); 
    0:0:C(20,1) = 0.4(5); 0:0:C(20,2) = -0.26(24); 0:0:C(22,1) = -5.4(12); 
    0:0:C(22,2) = 4.46(21); 0:0:C(24,1) = -26.7(5); 0:0:C(24,2) = -1.57(26); 
    0:0:C(24,3) = -2.8(10); 0:0:C(26,1) = -17.1(19); 0:0:C(26,2) = 5.48(15); 
    0:0:C(28,1) = -12.9(15); 0:0:C(28,2) = -7.9(4); 0:0:C(28,3) = -4.7(9); 
    0:0:C(30,1) = -8.2(10); 0:0:C(30,2) = 6.96(18); 0:0:C(30,3) = -23.4(21); 
    0:0:C(32,1) = 44.1(9); 0:0:C(32,2) = -7.4(5); 0:0:C(32,3) = 1.05(17); 
    0:0:C(34,1) = -2.1(7); 0:0:C(34,2) = -8.91(17); 0:0:C(34,3) = 13(4); 
;
_pd_proc_ls_profile_function
;
Finger-Cox-Jephcoat function parameters U, V, W, X, Y, SH/L:
  peak variance(Gauss) = Utan(Th)^2^+Vtan(Th)+W:
  peak HW(Lorentz) = X/cos(Th)+Ytan(Th); SH/L = S/L+H/L
  U, V, W in (centideg)^2^, X & Y in centideg
    -9.14(7)e4, -6.50(16)e3, 610(21), 238.1(11), 701(20), 0.002, 

;
_pd_proc_ls_prof_R_factor        0.00603
_pd_proc_ls_prof_wR_expected     0.00230
_pd_proc_ls_prof_wR_factor       0.00787
_pd_proc_number_of_points        3751
_pd_spec_mounting                ' ?'
_refine_ls_R_Fsqd_factor         0.07926
_reflns_d_resolution_high        1.199
_reflns_d_resolution_low         9.861
_reflns_limit_h_max              14
_reflns_limit_h_min              1
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_total             96
_cod_data_source_file            d4nr03940h2.cif
_cod_data_source_block           CoNi-MET(Co1Ni4)
_cod_depositor_comments
'Adding full bibliography for 1572855--1572856.cif.'
_cod_original_cell_volume        4983.7(26)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               1572855
_gsas_gsasii_version             5775
_refine_ls_r_f_factor            0.08620
_gsas_proc_ls_prof_r_b_factor    0.00848
_gsas_proc_ls_prof_wr_b_factor   0.01283