Ni(ii)-based coordination polymers for efficient electrocatalytic oxygen evolution reaction
Jiang, Zhi-Qiang; Li, Yu-Feng; Zhu, Xue-Jun; Lu, Jin; Zhang, Lei; Wen, Tian; RSC Advances 8 (2018) 38562–; doi:10.1039/C8RA07492E

data_7231833
_publ_section_title
;
 Ni(ii)-based coordination polymers for efficient electrocatalytic oxygen
 evolution reaction
;
_journal_issue                   67
_journal_name_full               'RSC Advances'
_journal_page_first              38562
_journal_paper_doi               10.1039/C8RA07492E
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C30 H28 N6 Ni O2, C10 H8 N2, 2(Cl O4), 2(O)'
_chemical_formula_sum            'C40 H36 Cl2 N8 Ni O12'
_chemical_formula_weight         950.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-07-27 deposited with the CCDC.
2018-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.082(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9784(12)
_cell_length_b                   11.4346(8)
_cell_length_c                   24.4647(17)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.25
_cell_volume                     5026.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23130
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.115
_exptl_absorpt_correction_T_min  0.125
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1960.0
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         2.686
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4962
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.1221
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.3000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3875
_refine_ls_wR_factor_ref         0.4153
_reflns_number_gt                3845
_reflns_number_total             4962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ra07492e2.cif
_cod_data_source_block           Ni
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7231833