#------------------------------------------------------------------------------
#$Date: 2018-11-16 04:52:11 +0200 (Fri, 16 Nov 2018) $
#$Revision: 212001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/18/7231833.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7231833
loop_
_publ_author_name
'Jiang, Zhi-Qiang'
'Li, Yu-Feng'
'Zhu, Xue-Jun'
'Lu, Jin'
'Zhang, Lei'
'Wen, Tian'
_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       'φ and ω 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/[σ²(Fo²)+(0.3000P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.5000 0.92372(7) 0.7500 0.0257(5) Uani 1 2 d S
N1 N 0.5440(3) 0.9187(3) 0.67087(19) 0.0298(10) Uani 1 1 d .
N2 N 0.6199(3) 0.9733(6) 0.3898(2) 0.0520(15) Uani 1 1 d .
N3 N 0.5000 0.7364(5) 0.7500 0.0337(15) Uani 1 2 d S
N4 N 0.5000 0.1160(5) 0.7500 0.0281(13) Uani 1 2 d S
O1 O 0.3951(3) 0.9246(3) 0.71269(19) 0.0341(10) Uani 1 1 d .
C1 C 0.5935(3) 0.9952(5) 0.6534(2) 0.0435(15) Uani 1 1 d .
H1 H 0.6153 1.0466 0.6787 0.052 Uiso 1 1 calc R
C2 C 0.6143(4) 1.0026(5) 0.6000(2) 0.0434(15) Uani 1 1 d .
H2 H 0.6500 1.0569 0.5903 0.052 Uiso 1 1 calc R
C3 C 0.5828(3) 0.9304(4) 0.5609(2) 0.0329(13) Uani 1 1 d .
C4 C 0.5326(3) 0.8463(5) 0.5794(2) 0.0405(14) Uani 1 1 d .
H4 H 0.5114 0.7917 0.5553 0.049 Uiso 1 1 calc R
C5 C 0.5154(4) 0.8460(5) 0.6336(2) 0.0397(14) Uani 1 1 d .
H5 H 0.4812 0.7908 0.6450 0.048 Uiso 1 1 calc R
C6 C 0.5979(3) 0.9419(5) 0.5020(2) 0.0363(13) Uani 1 1 d .
C7 C 0.5647(4) 0.8706(6) 0.4630(2) 0.0501(16) Uani 1 1 d .
H7 H 0.5339 0.8102 0.4738 0.060 Uiso 1 1 calc R
C8 C 0.5762(4) 0.8869(7) 0.4079(2) 0.0494(16) Uani 1 1 d .
H8 H 0.5530 0.8368 0.3826 0.059 Uiso 1 1 calc R
C9 C 0.6525(5) 1.0429(9) 0.4281(3) 0.071(2) Uani 1 1 d .
H9 H 0.6824 1.1042 0.4169 0.085 Uiso 1 1 calc R
C10 C 0.6434(4) 1.0266(8) 0.4823(3) 0.060(2) Uani 1 1 d .
H10 H 0.6691 1.0750 0.5070 0.072 Uiso 1 1 calc R
C11 C 0.4375(4) 0.6757(5) 0.7576(3) 0.0392(14) Uani 1 1 d .
H11 H 0.3934 0.7165 0.7621 0.047 Uiso 1 1 calc R
C12 C 0.4358(4) 0.5548(5) 0.7589(3) 0.0448(16) Uani 1 1 d .
H12 H 0.3916 0.5161 0.7657 0.054 Uiso 1 1 calc R
C13 C 0.5000 0.4909(6) 0.7500 0.0353(18) Uani 1 2 d S
C14 C 0.5000 0.3617(7) 0.7500 0.0366(18) Uani 1 2 d S
C15 C 0.4373(3) 0.2985(5) 0.7341(3) 0.0402(14) Uani 1 1 d .
H15 H 0.3937 0.3372 0.7234 0.048 Uiso 1 1 calc R
C16 C 0.4396(3) 0.1779(5) 0.7343(2) 0.0382(14) Uani 1 1 d .
H16 H 0.3969 0.1374 0.7229 0.046 Uiso 1 1 calc R
N5 N 0.2466(7) 0.7911(10) 0.8563(4) 0.099(3) Uani 1 1 d .
C17 C 0.2810(8) 0.7113(14) 0.8780(5) 0.109(4) Uani 1 1 d .
H17 H 0.3059 0.6613 0.8549 0.131 Uiso 1 1 calc R
C18 C 0.2873(6) 0.6862(9) 0.9345(4) 0.091(3) Uani 1 1 d .
H18 H 0.3156 0.6233 0.9475 0.110 Uiso 1 1 calc R
C19 C 0.2487(4) 0.7607(7) 0.9710(3) 0.0575(19) Uani 1 1 d .
C20 C 0.2106(6) 0.8489(10) 0.9468(4) 0.089(3) Uani 1 1 d .
H20 H 0.1843 0.9006 0.9681 0.106 Uiso 1 1 calc R
C21 C 0.2099(7) 0.8647(13) 0.8892(5) 0.108(4) Uani 1 1 d .
H21 H 0.1836 0.9272 0.8738 0.129 Uiso 1 1 calc R
O1W O 0.2614(4) 0.8751(10) 0.7527(3) 0.124(3) Uani 1 1 d .
Cl1 Cl 0.145(2) 0.911(2) 0.6061(12) 0.69(2) Uiso 1 1 d D
O10 O 0.1671(7) 0.8058(12) 0.6348(5) 0.190(5) Uiso 1 1 d D
O11 O 0.154(7) 1.006(5) 0.644(4) 2.0(2) Uiso 1 1 d D
O12 O 0.0721(19) 0.909(2) 0.5807(13) 0.408(18) Uiso 1 1 d D
O13 O 0.198(4) 0.926(10) 0.564(3) 2.0(4) Uiso 1 1 d D
H1W H 0.366(3) 0.938(5) 0.726(3) 0.012(16) Uiso 1 1 d .
H2W H 0.389(3) 0.963(5) 0.678(3) 0.025(13) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ni1 O1 179.5(2) 2_656 .
O1 Ni1 N1 92.22(19) 2_656 .
O1 Ni1 N1 87.80(19) . .
O1 Ni1 N1 87.80(19) 2_656 2_656
O1 Ni1 N1 92.22(19) . 2_656
N1 Ni1 N1 176.9(2) . 2_656
O1 Ni1 N3 90.27(11) 2_656 .
O1 Ni1 N3 90.27(11) . .
N1 Ni1 N3 88.43(11) . .
N1 Ni1 N3 88.43(11) 2_656 .
O1 Ni1 N4 89.73(11) 2_656 1_565
O1 Ni1 N4 89.73(11) . 1_565
N1 Ni1 N4 91.57(11) . 1_565
N1 Ni1 N4 91.57(11) 2_656 1_565
N3 Ni1 N4 180.000(3) . 1_565
C5 N1 C1 116.1(5) . .
C5 N1 Ni1 119.8(4) . .
C1 N1 Ni1 123.5(4) . .
C9 N2 C8 116.7(6) . .
C11 N3 C11 117.6(7) 2_656 .
C11 N3 Ni1 121.2(3) 2_656 .
C11 N3 Ni1 121.2(3) . .
C16 N4 C16 116.3(7) 2_656 .
C16 N4 Ni1 121.9(3) 2_656 1_545
C16 N4 Ni1 121.9(3) . 1_545
Ni1 O1 H1W 121(5) . .
Ni1 O1 H2W 118(3) . .
H1W O1 H2W 106(6) . .
N1 C1 C2 123.6(5) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C3 C2 C1 120.4(5) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 116.3(5) . .
C2 C3 C6 122.7(5) . .
C4 C3 C6 121.0(5) . .
C5 C4 C3 118.8(5) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
N1 C5 C4 124.6(5) . .
N1 C5 H5 117.7 . .
C4 C5 H5 117.7 . .
C10 C6 C7 115.3(6) . .
C10 C6 C3 122.5(6) . .
C7 C6 C3 122.2(6) . .
C6 C7 C8 121.3(6) . .
C6 C7 H7 119.4 . .
C8 C7 H7 119.4 . .
N2 C8 C7 121.9(7) . .
N2 C8 H8 119.0 . .
C7 C8 H8 119.0 . .
N2 C9 C10 122.3(7) . .
N2 C9 H9 118.9 . .
C10 C9 H9 118.9 . .
C9 C10 C6 122.5(7) . .
C9 C10 H10 118.8 . .
C6 C10 H10 118.8 . .
N3 C11 C12 122.7(6) . .
N3 C11 H11 118.7 . .
C12 C11 H11 118.7 . .
C11 C12 C13 120.2(6) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C12 C13 C12 116.6(7) 2_656 .
C12 C13 C14 121.7(4) 2_656 .
C12 C13 C14 121.7(4) . .
C15 C14 C15 116.9(7) . 2_656
C15 C14 C13 121.5(4) . .
C15 C14 C13 121.5(4) 2_656 .
C16 C15 C14 119.9(6) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
N4 C16 C15 123.5(6) . .
N4 C16 H16 118.3 . .
C15 C16 H16 118.3 . .
C17 N5 C21 117.4(11) . .
N5 C17 C18 127.0(13) . .
N5 C17 H17 116.5 . .
C18 C17 H17 116.5 . .
C17 C18 C19 117.8(11) . .
C17 C18 H18 121.1 . .
C19 C18 H18 121.1 . .
C20 C19 C18 114.9(9) . .
C20 C19 C19 124.1(10) . 7_567
C18 C19 C19 121.0(10) . 7_567
C19 C20 C21 121.3(11) . .
C19 C20 H20 119.3 . .
C21 C20 H20 119.3 . .
N5 C21 C20 121.6(12) . .
N5 C21 H21 119.2 . .
C20 C21 H21 119.2 . .
O12 Cl1 O10 115(2) . .
O12 Cl1 O11 112(3) . .
O10 Cl1 O11 107(3) . .
O12 Cl1 O13 108(3) . .
O10 Cl1 O13 106(3) . .
O11 Cl1 O13 108(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.065(5) 2_656
Ni1 O1 2.065(5) .
Ni1 N1 2.119(5) .
Ni1 N1 2.119(5) 2_656
Ni1 N3 2.141(6) .
Ni1 N4 2.199(6) 1_565
N1 C5 1.323(7) .
N1 C1 1.330(7) .
N2 C9 1.347(11) .
N2 C8 1.347(10) .
N3 C11 1.340(7) 2_656
N3 C11 1.340(7) .
N4 C16 1.341(7) 2_656
N4 C16 1.341(7) .
N4 Ni1 2.199(6) 1_545
O1 H1W 0.65(6) .
O1 H2W 0.96(6) .
C1 C2 1.375(8) .
C1 H1 0.9300 .
C2 C3 1.369(8) .
C2 H2 0.9300 .
C3 C4 1.404(8) .
C3 C6 1.484(8) .
C4 C5 1.374(8) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C10 1.368(9) .
C6 C7 1.374(9) .
C7 C8 1.383(8) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.355(10) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.384(8) .
C11 H11 0.9300 .
C12 C13 1.390(7) .
C12 H12 0.9300 .
C13 C12 1.390(7) 2_656
C13 C14 1.478(12) .
C14 C15 1.382(7) .
C14 C15 1.382(7) 2_656
C15 C16 1.379(8) .
C15 H15 0.9300 .
C16 H16 0.9300 .
N5 C17 1.214(16) .
N5 C21 1.352(16) .
C17 C18 1.412(15) .
C17 H17 0.9300 .
C18 C19 1.433(12) .
C18 H18 0.9300 .
C19 C20 1.345(13) .
C19 C19 1.437(14) 7_567
C20 C21 1.419(14) .
C20 H20 0.9300 .
C21 H21 0.9300 .
Cl1 O12 1.435(10) .
Cl1 O10 1.438(10) .
Cl1 O11 1.440(10) .
Cl1 O13 1.443(10) .
