Novel CoNi-metal-organic framework crystal-derived CoNi@C: synthesis and effective cascade catalysis.
Wang, Lin; Zhang, Jian-Wei; Li, Chenchen; Sun, Jia-Lu; Wang, Guo-Ming; Chen, Yu-Zhen; Dalton transactions (Cambridge, England : 2003) 49 (2020) 10567–10573; doi:10.1039/d0dt01558j

data_7704803
_publ_section_title
;
 Novel CoNi-metal-organic framework crystal-derived CoNi@C: synthesis and
 effective cascade catalysis.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10567
_journal_page_last               10573
_journal_paper_doi               10.1039/d0dt01558j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C21.5 H23 Co2 O11 S2.5, C H4 O'
_chemical_formula_sum            'C22.5 H27 Co2 O12 S2.5'
_chemical_formula_weight         687.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-06-29
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.05.13 svn.r35546bd3 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-07-04 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6173(6)
_cell_length_b                   12.7245(6)
_cell_length_c                   12.3363(4)
_cell_measurement_reflns_used    6586
_cell_measurement_temperature    134(3)
_cell_measurement_theta_max      71.2020
_cell_measurement_theta_min      3.5830
_cell_volume                     2765.44(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      134(3)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18236
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.229
_diffrn_reflns_theta_max         67.229
_diffrn_reflns_theta_min         3.583
_exptl_absorpt_coefficient_mu    11.703
_exptl_absorpt_correction_T_max  0.440
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Flack x determined using 1573 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.023(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4955
_refine_ls_number_restraints     397
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0499P)^2^+4.5347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1196
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4373
_reflns_number_total             4955
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01558j2.cif
_cod_data_source_block           exp_qduc-1
_cod_depositor_comments
;Adding full bibliography for 7704803.cif.

 Adding full bibliography for 7704803.cif.
;
_cod_original_cell_volume        2765.45(18)
_cod_original_formula_sum        'C22.50 H27 Co2 O12 S2.50'
_cod_database_code               7704803
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.495
_shelx_estimated_absorpt_t_min   0.454
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(C17') \\sim Ueq, Uanis(C18')
\\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(S1')=Sof(C17')=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18')=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=Sof(O23)=Sof(H23)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=1-
 FVAR(1)
 Sof(S1)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(O12)=Sof(H12)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
 Sof(C21')=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22')=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=1-FVAR(2)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 FVAR(2)
 Fixed Sof: S2(0.5) H10(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C20(0.5)
 H20A(0.5) H20B(0.5) H20C(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5)
5.a Riding coordinates:
 C17(H17A,H17B,H17C), C24(H24A,H24B,H24C)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C9(H9), C11(H11), C13(H13)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C17'(H17D,H17E,H17F), C21'(H21D,H21E,H21F),
 C22'(H22D,H22E,H22F), C18'(H18D,H18E,H18F), C25(H25A,H25B,H25C), C23(H23A,H23B,
 H23C)
5.d Idealised tetrahedral OH refined as rotating group:
 O12(H12), O23(H23)
;
_shelx_res_checksum              35196
_olex2_submission_special_instructions 'No special instructions were received'