New Pd/Co-Ni electrocatalysts for formic acid electrooxidation and their fabrication from inorganic precursor [Co<sub>0.14</sub>Ni<sub>1.86</sub>(dipic)<sub>2</sub>(phen)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]·4H<sub>2</sub>O.
Saheli, Sania; Rezvani, Ali Reza; Yavari, Zahra; Dusek, Michal; Kucerakova, Monika; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15864–15873; doi:10.1039/d0dt03113e

data_7705691
_publ_section_title
;
 New Pd/Co-Ni electrocatalysts for formic acid electrooxidation and their
 fabrication from inorganic precursor
 [Co<sub>0.14</sub>Ni<sub>1.86</sub>(dipic)<sub>2</sub>(phen)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]&#x00B7;4H<sub>2</sub>O.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15864
_journal_page_last               15873
_journal_paper_doi               10.1039/d0dt03113e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C38 H37.541 Co0.14 N6 Na0 Ni1.86 O17'
_chemical_formula_sum            'C38 H37.541 Co0.14 N6 Na0 Ni1.86 O17'
_chemical_formula_weight         967.7
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2020-09-06 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                74.004(3)
_cell_angle_beta                 78.426(3)
_cell_angle_gamma                75.086(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0023(3)
_cell_length_b                   14.5554(5)
_cell_length_c                   14.7865(6)
_cell_measurement_reflns_used    5479
_cell_measurement_temperature    95.00(10)
_cell_measurement_theta_max      74.07
_cell_measurement_theta_min      4.62
_cell_volume                     1980.08(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_diffrn_ambient_temperature      95
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.049
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11301
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        69.71
_diffrn_reflns_theta_max         74.27
_diffrn_reflns_theta_min         3.94
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.313
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.12b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.6231
_exptl_crystal_description       'polygon shape'
_exptl_crystal_F_000             999
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.51
_refine_ls_goodness_of_fit_ref   1.42
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    139
_refine_ls_number_parameters     618
_refine_ls_number_reflns         7650
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.0209
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                6236
_reflns_number_total             7650
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d0dt03113e2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705691.cif.
;
_cod_database_code               7705691