#------------------------------------------------------------------------------
#$Date: 2025-08-22 14:50:14 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301863 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/90/7209058.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_7209058
loop_
_publ_author_name
'Zheng, Ming-Jing'
'Zhu, Yan-Yu'
'Sun, Zhen-Gang'
'Zhu, Jiang'
'Jiao, Cheng-Qi'
'Chu, Wei'
'Sun, Shou-Hui'
'Tian, Hui'
_publ_section_title
;
 Synthesis, crystal structures, and surface photovoltage properties of
 four new metal diphosphonates based on the mixed ligands
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1445
_journal_paper_doi               10.1039/c2ce26472b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C8 H12 N Ni0.5 O7.5 P2'
_chemical_formula_weight         333.48
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.2230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.0960(8)
_cell_length_b                   18.5599(8)
_cell_length_c                   7.5289(4)
_cell_measurement_reflns_used    3458
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      3.15
_cell_volume                     2388.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Smart Apex II CCD'
_diffrn_measurement_method       'omega 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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13512
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.9077
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2485
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.398
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2264
_reflns_number_gt                2153
_reflns_number_total             2485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26472b.txt
_cod_data_source_block           szg180
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C2/c '
_cod_original_formula_sum        'C8 H12 N Ni0.50 O7.50 P2'
_cod_database_code               7209058
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 0.0000 0.27764(5) 0.2500 0.0148(4) Uani 1 2 d S
P1 P 0.13851(8) 0.15348(8) 0.2790(2) 0.0171(5) Uani 1 1 d .
P2 P 0.10387(8) 0.24654(9) 0.59886(18) 0.0171(5) Uani 1 1 d D
O1 O 0.0765(2) 0.1961(2) 0.1835(5) 0.0214(9) Uani 1 1 d .
O2 O 0.2220(3) 0.1768(3) 0.2449(6) 0.0305(12) Uani 1 1 d .
O3 O 0.1342(3) 0.0721(2) 0.2214(7) 0.0285(11) Uani 1 1 d .
H3B H 0.1669 0.0477 0.2821 0.034 Uiso 1 1 d R
O4 O 0.1007(3) 0.2407(3) 0.8060(6) 0.0305(12) Uani 1 1 d D
H4A H 0.0557 0.2537 0.8413 0.046 Uiso 1 1 d R
O5 O 0.1777(3) 0.2902(3) 0.5455(6) 0.0263(11) Uani 1 1 d D
H5A H 0.2065 0.2966 0.6365 0.039 Uiso 1 1 d R
O6 O 0.0279(3) 0.2754(2) 0.5239(5) 0.0188(9) Uani 1 1 d .
O7 O 0.0374(3) 0.1200(2) 0.5259(6) 0.0231(10) Uani 1 1 d .
H7 H 0.0047 0.1458 0.4777 0.035 Uiso 1 1 calc R
O1W O 0.0000 0.0074(4) 0.7500 0.0326(15) Uani 1 2 d S
H1WC H -0.0323 0.0140 0.8339 0.049 Uiso 1 1 d R
N1 N 0.0737(3) 0.3617(3) 0.1868(7) 0.0199(11) Uani 1 1 d .
C1 C 0.1139(3) 0.1541(3) 0.5153(8) 0.0180(12) Uani 1 1 d .
C2 C 0.1710(4) 0.1096(4) 0.6273(9) 0.0294(15) Uani 1 1 d .
H2A H 0.1536 0.1087 0.7484 0.044 Uiso 1 1 calc R
H2B H 0.2221 0.1308 0.6218 0.044 Uiso 1 1 calc R
H2C H 0.1731 0.0613 0.5821 0.044 Uiso 1 1 calc R
C3 C 0.1444(4) 0.3609(4) 0.1160(8) 0.0258(14) Uani 1 1 d .
H3 H 0.1679 0.3166 0.0947 0.031 Uiso 1 1 d R
C4 C 0.1845(4) 0.4233(5) 0.0696(10) 0.0345(16) Uani 1 1 d .
H4 H 0.2336 0.4203 0.0173 0.041 Uiso 1 1 calc R
C5 C 0.1512(5) 0.4888(5) 0.1016(10) 0.0392(18) Uani 1 1 d .
H5 H 0.1782 0.5308 0.0740 0.047 Uiso 1 1 d R
C6 C 0.0762(4) 0.4935(4) 0.1777(9) 0.0312(15) Uani 1 1 d .
C7 C 0.0391(4) 0.4274(3) 0.2143(8) 0.0206(12) Uani 1 1 d .
C8 C 0.0359(5) 0.5584(4) 0.2143(11) 0.0412(19) Uani 1 1 d .
H8 H 0.0602 0.6021 0.1897 0.049 Uiso 1 1 d R
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
N1 Ni1 N1 81.6(3) . 2
N1 Ni1 O1 178.00(19) . 2
N1 Ni1 O1 96.4(2) 2 2
N1 Ni1 O1 96.4(2) . .
N1 Ni1 O1 178.00(19) 2 .
O1 Ni1 O1 85.6(3) 2 .
N1 Ni1 O6 85.74(18) . 2
N1 Ni1 O6 95.98(18) 2 2
O1 Ni1 O6 94.66(16) 2 2
O1 Ni1 O6 83.68(16) . 2
N1 Ni1 O6 95.98(18) . .
N1 Ni1 O6 85.74(18) 2 .
O1 Ni1 O6 83.68(16) 2 .
O1 Ni1 O6 94.66(16) . .
O6 Ni1 O6 177.7(2) 2 .
O1 P1 O2 115.6(3) . .
O1 P1 O3 110.0(3) . .
O2 P1 O3 105.8(3) . .
O1 P1 C1 107.3(3) . .
O2 P1 C1 112.6(3) . .
O3 P1 C1 105.3(3) . .
O6 P2 O5 114.6(3) . .
O6 P2 O4 111.3(3) . .
O5 P2 O4 109.0(3) . .
O6 P2 C1 106.5(2) . .
O5 P2 C1 108.8(3) . .
O4 P2 C1 106.3(3) . .
P1 O1 Ni1 135.8(3) . .
P1 O3 H3B 109.4 . .
P2 O4 H4A 109.1 . .
P2 O5 H5A 109.4 . .
P2 O6 Ni1 124.1(3) . .
C1 O7 H7 109.5 . .
C3 N1 C7 117.8(6) . .
C3 N1 Ni1 130.1(5) . .
C7 N1 Ni1 112.0(4) . .
O7 C1 C2 107.8(5) . .
O7 C1 P1 105.1(4) . .
C2 C1 P1 112.6(4) . .
O7 C1 P2 107.6(4) . .
C2 C1 P2 112.1(4) . .
P1 C1 P2 111.2(3) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N1 C3 C4 122.9(7) . .
N1 C3 H3 118.4 . .
C4 C3 H3 118.7 . .
C5 C4 C3 119.4(7) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C4 C5 C6 120.5(7) . .
C4 C5 H5 120.1 . .
C6 C5 H5 119.4 . .
C7 C6 C8 118.9(7) . .
C7 C6 C5 115.9(7) . .
C8 C6 C5 125.2(7) . .
N1 C7 C6 123.4(6) . .
N1 C7 C7 117.2(3) . 2
C6 C7 C7 119.4(4) . 2
C8 C8 C6 121.7(5) 2 .
C8 C8 H8 119.3 2 .
C6 C8 H8 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.062(5) .
Ni1 N1 2.062(5) 2
Ni1 O1 2.063(4) 2
Ni1 O1 2.063(4) .
Ni1 O6 2.115(4) 2
Ni1 O6 2.115(4) .
P1 O1 1.503(4) .
P1 O2 1.514(5) .
P1 O3 1.574(5) .
P1 C1 1.830(6) .
P2 O6 1.512(4) .
P2 O5 1.554(4) .
P2 O4 1.564(4) .
P2 C1 1.836(6) .
O3 H3B 0.8500 .
O4 H4A 0.8500 .
O5 H5A 0.8500 .
O7 C1 1.455(7) .
O7 H7 0.8200 .
O1W H1WC 0.8500 .
N1 C3 1.324(8) .
N1 C7 1.370(8) .
C1 C2 1.530(8) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 C4 1.390(10) .
C3 H3 0.9300 .
C4 C5 1.365(12) .
C4 H4 0.9300 .
C5 C6 1.409(11) .
C5 H5 0.9300 .
C6 C7 1.409(9) .
C6 C8 1.415(11) .
C7 C7 1.444(12) 2
C8 C8 1.341(18) 2
C8 H8 0.9299 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139196709
