#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:46:26 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/93/7039334.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_7039334
loop_
_publ_author_name
'Zhang, Weiquan'
'Wang, Dianpeng'
'Zhu, Lin'
'Zhai, Fupeng'
'Weng, Linhong'
'Sun, Jinyu'
'Ling, Yun'
'Chen, Zhenxia'
'Zhou, Yaming'
_publ_section_title
;
 HCl chemisorption-induced drastic magneto-structural transformation in a
 layered cobalt-phosphonotriazolate coordination polymer.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10510
_journal_page_last               10513
_journal_paper_doi               10.1039/c6dt01363e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C8 H8 Cu N3 O4 P'
_chemical_formula_sum            'C8 H8 Cu N3 O4 P'
_chemical_formula_weight         304.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
;
2012-10-17 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.675(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.945(5)
_cell_length_b                   7.148(3)
_cell_length_c                   12.967(6)
_cell_measurement_temperature    293(2)
_cell_volume                     961.1(7)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1074
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4486
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    2.445
_exptl_absorpt_correction_T_max  0.8672
_exptl_absorpt_correction_T_min  0.6673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         1725
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0438
_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)+(0.0512P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                1521
_reflns_number_total             1725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01363e2.cif
_cod_data_source_block           a11221bz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039333--7039336.cif.
;
_cod_original_cell_volume        961.1(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7039334
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu -0.01328(4) 0.02903(7) 0.21412(4) 0.0134(2) Uani 1 1 d .
O1 O 0.1668(3) 0.4169(4) 0.3823(2) 0.0191(6) Uani 1 1 d .
O2 O 0.1280(3) 0.0674(4) 0.3510(2) 0.0193(6) Uani 1 1 d .
O4 O 0.0097(4) 0.2613(5) 0.1099(3) 0.0305(8) Uani 1 1 d D
N1 N 0.8696(3) 0.1781(5) 0.2771(3) 0.0158(7) Uani 1 1 d .
N2 N 0.8970(3) 0.3478(5) 0.3311(3) 0.0151(7) Uani 1 1 d .
O3 O 0.2160(3) 0.1969(4) 0.5427(2) 0.0219(7) Uani 1 1 d .
N3 N 0.7285(3) 0.2273(5) 0.3599(3) 0.0163(7) Uani 1 1 d .
P1 P 0.20777(9) 0.22002(14) 0.42536(7) 0.0121(3) Uani 1 1 d .
C1 C 0.3695(4) 0.2025(6) 0.4148(3) 0.0143(8) Uani 1 1 d .
C2 C 0.3842(4) 0.1481(8) 0.3181(4) 0.0336(12) Uani 1 1 d .
H2 H 0.3122 0.1078 0.2622 0.040 Uiso 1 1 calc R
C3 C 0.5025(4) 0.1513(9) 0.3010(4) 0.0353(13) Uani 1 1 d .
H3 H 0.5104 0.1122 0.2350 0.042 Uiso 1 1 calc R
C4 C 0.6084(4) 0.2134(6) 0.3835(3) 0.0161(8) Uani 1 1 d .
C5 C 0.5998(5) 0.2646(8) 0.4822(4) 0.0314(12) Uani 1 1 d .
H5 H 0.6726 0.3022 0.5383 0.038 Uiso 1 1 calc R
C6 C 0.4786(4) 0.2591(7) 0.4970(4) 0.0319(12) Uani 1 1 d .
H6 H 0.4713 0.2944 0.5638 0.038 Uiso 1 1 calc R
C7 C 0.8121(4) 0.3729(6) 0.3811(3) 0.0152(8) Uani 1 1 d .
H7 H 0.8094 0.4751 0.4246 0.018 Uiso 1 1 calc R
C8 C 0.7684(4) 0.1097(6) 0.2967(3) 0.0188(9) Uani 1 1 d .
H8 H 0.7297 -0.0042 0.2706 0.023 Uiso 1 1 calc R
H4A H -0.045(4) 0.348(5) 0.091(4) 0.042(17) Uiso 1 1 d D
H4B H 0.077(3) 0.289(8) 0.095(5) 0.056(19) Uiso 1 1 d 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'
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'
Cu Cu 0.3201 1.2651 '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 Cu1 O2 156.72(13) 2_545 .
O1 Cu1 N1 86.98(13) 2_545 1_455
O2 Cu1 N1 88.80(13) . 1_455
O1 Cu1 N2 92.53(13) 2_545 2_645
O2 Cu1 N2 88.01(12) . 2_645
N1 Cu1 N2 170.74(13) 1_455 2_645
O1 Cu1 O4 99.38(13) 2_545 .
O2 Cu1 O4 103.73(13) . .
N1 Cu1 O4 93.57(13) 1_455 .
N2 Cu1 O4 95.63(13) 2_645 .
P1 O1 Cu1 135.76(17) . 2
P1 O2 Cu1 142.56(18) . .
Cu1 O4 H4A 122(4) . .
Cu1 O4 H4B 127(4) . .
H4A O4 H4B 111(5) . .
C8 N1 N2 106.8(3) . .
C8 N1 Cu1 124.4(3) . 1_655
N2 N1 Cu1 126.9(2) . 1_655
C7 N2 N1 107.3(3) . .
C7 N2 Cu1 131.9(3) . 2_655
N1 N2 Cu1 117.9(2) . 2_655
C8 N3 C7 105.9(3) . .
C8 N3 C4 125.6(3) . .
C7 N3 C4 127.7(3) . .
O3 P1 O1 112.72(18) . .
O3 P1 O2 113.36(17) . .
O1 P1 O2 112.62(16) . .
O3 P1 C1 108.85(17) . .
O1 P1 C1 102.40(17) . .
O2 P1 C1 106.00(18) . .
C2 C1 C6 117.6(4) . .
C2 C1 P1 119.3(3) . .
C6 C1 P1 122.8(3) . .
C1 C2 C3 122.2(4) . .
C1 C2 H2 118.9 . .
C3 C2 H2 118.9 . .
C4 C3 C2 118.7(4) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
C5 C4 C3 121.5(4) . .
C5 C4 N3 121.4(4) . .
C3 C4 N3 117.1(4) . .
C4 C5 C6 118.3(4) . .
C4 C5 H5 120.8 . .
C6 C5 H5 120.8 . .
C1 C6 C5 121.6(4) . .
C1 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
N2 C7 N3 109.7(3) . .
N2 C7 H7 125.2 . .
N3 C7 H7 125.2 . .
N1 C8 N3 110.3(4) . .
N1 C8 H8 124.9 . .
N3 C8 H8 124.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.919(3) 2_545
Cu1 O2 1.964(3) .
Cu1 N1 2.029(3) 1_455
Cu1 N2 2.029(3) 2_645
Cu1 O4 2.206(3) .
O1 P1 1.528(3) .
O1 Cu1 1.919(3) 2
O2 P1 1.531(3) .
O4 H4A 0.848(10) .
O4 H4B 0.849(10) .
N1 C8 1.308(5) .
N1 N2 1.385(5) .
N1 Cu1 2.029(3) 1_655
N2 C7 1.304(5) .
N2 Cu1 2.029(3) 2_655
O3 P1 1.504(3) .
N3 C8 1.341(5) .
N3 C7 1.354(5) .
N3 C4 1.445(5) .
P1 C1 1.822(4) .
C1 C2 1.370(6) .
C1 C6 1.382(6) .
C2 C3 1.383(6) .
C2 H2 0.9300 .
C3 C4 1.375(6) .
C3 H3 0.9300 .
C4 C5 1.363(6) .
C5 C6 1.401(6) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4B O3 0.849(10) 1.849(18) 2.684(5) 167(6) 4_565
O4 H4A O2 0.848(10) 2.07(4) 2.794(5) 143(5) 2
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Cu1 O2 P1 -139.5(3) 2_545 .
N1 Cu1 O2 P1 -59.9(3) 1_455 .
N2 Cu1 O2 P1 128.8(3) 2_645 .
O4 Cu1 O2 P1 33.4(3) . .
C8 N1 N2 C7 0.4(4) . .
Cu1 N1 N2 C7 -164.6(3) 1_655 .
C8 N1 N2 Cu1 -162.7(3) . 2_655
Cu1 N1 N2 Cu1 32.3(4) 1_655 2_655
Cu1 O1 P1 O3 -106.7(3) 2 .
Cu1 O1 P1 O2 23.1(3) 2 .
Cu1 O1 P1 C1 136.5(3) 2 .
Cu1 O2 P1 O3 130.0(3) . .
Cu1 O2 P1 O1 0.6(4) . .
Cu1 O2 P1 C1 -110.6(3) . .
O3 P1 C1 C2 155.3(4) . .
O1 P1 C1 C2 -85.2(4) . .
O2 P1 C1 C2 33.0(4) . .
O3 P1 C1 C6 -31.2(4) . .
O1 P1 C1 C6 88.3(4) . .
O2 P1 C1 C6 -153.5(4) . .
C6 C1 C2 C3 -1.0(8) . .
P1 C1 C2 C3 172.9(5) . .
C1 C2 C3 C4 -0.8(9) . .
C2 C3 C4 C5 2.5(8) . .
C2 C3 C4 N3 -175.7(5) . .
C8 N3 C4 C5 145.6(5) . .
C7 N3 C4 C5 -46.0(6) . .
C8 N3 C4 C3 -36.2(6) . .
C7 N3 C4 C3 132.3(5) . .
C3 C4 C5 C6 -2.3(8) . .
N3 C4 C5 C6 175.9(4) . .
C2 C1 C6 C5 1.2(7) . .
P1 C1 C6 C5 -172.4(4) . .
C4 C5 C6 C1 0.4(8) . .
N1 N2 C7 N3 -1.2(4) . .
Cu1 N2 C7 N3 158.6(3) 2_655 .
C8 N3 C7 N2 1.5(5) . .
C4 N3 C7 N2 -168.7(4) . .
N2 N1 C8 N3 0.5(4) . .
Cu1 N1 C8 N3 166.0(2) 1_655 .
C7 N3 C8 N1 -1.2(5) . .
C4 N3 C8 N1 169.3(4) . .
