#------------------------------------------------------------------------------
#$Date: 2026-05-26 00:38:32 +0200 (Tue 26 de May de 2026) $
#$Revision: 306088 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/20/7252032.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_7252032
loop_
_publ_author_name
'Carmona-Sepúlveda, Isis P'
'Kerenick, Adelaide R.'
'Fenton, Julie L.'
_publ_section_title
;
 Solvent-Induced Structural and Optical Transformations in a Hybrid Copper
 Phosphate Framework
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D6CE00295A
_journal_year                    2026
_chemical_formula_moiety         'C10 H10 Cu N2 O4 P'
_chemical_formula_sum            'C10 H10 Cu N2 O4 P'
_chemical_formula_weight         316.71
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-16
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-20 deposited with the CCDC.	2026-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.924(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5755(3)
_cell_length_b                   8.7283(2)
_cell_length_c                   8.5690(3)
_cell_measurement_reflns_used    3429
_cell_measurement_temperature    399.9(7)
_cell_measurement_theta_max      72.9030
_cell_measurement_theta_min      5.0420
_cell_volume                     616.77(4)
_computing_cell_refinement       'CrysAlisPro 1.171.44.117a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.117a 64-bit (release 07-07-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.117a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      399.9(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00 -38.00   0.50    0.07    --  -63.42 125.00 -30.00   66
  2  ω    -62.00 -25.00   0.50    0.07    --  -63.42 125.00  30.00   74
  3  ω    -70.00 -27.00   0.50    0.07    --  -63.42 125.00   0.00   86
  4  ω    -61.00 -23.00   0.50    0.07    --  -63.42 125.00-180.00   76
  5  ω     31.00  61.00   0.50    0.07    --   64.76 -95.00-180.00   60
  6  ω     28.00  56.00   0.50    0.07    --   64.76 -95.00-150.00   56
  7  ω     27.00  53.00   0.50    0.07    --   64.76 -95.00 150.00   52
  8  ω   -114.00 -59.00   0.50    0.07    --  -70.25 -15.00  60.00  110
  9  ω   -115.00 -38.00   0.50    0.07    --  -70.25 -15.00 120.00  154
 10  ω   -108.00 -82.00   0.50    0.07    --  -70.25 -14.00-149.00   52
 11  ω     33.00  59.00   0.50    0.07    --   71.11 -95.00 -60.00   52
 12  ω     38.00  67.00   0.50    0.07    --   71.11 -95.00-150.00   58
 13  ω     52.00  80.00   0.50    0.07    --   71.11 -95.00 150.00   56
 14  ω     33.00  79.00   0.50    0.07    --   71.11 -95.00  30.00   92
 15  ω   -104.00 -39.00   0.50    0.07    --  -76.79 125.00 -90.00  130
 16  ω   -100.00 -36.00   0.50    0.07    --  -76.79 125.00  60.00  128
 17  ω   -102.00 -59.00   0.50    0.07    --  -76.79 125.00-180.00   86
 18  ω   -106.00 -55.00   0.50    0.07    --  -76.79 -15.00   0.00  102
 19  ω   -120.00 -46.00   0.50    0.07    --  -76.79 -15.00-120.00  148
 20  ω   -114.00 -49.00   0.50    0.07    --  -76.79   0.00 -60.00  130
 21  ω   -108.00 -37.00   0.50    0.07    --  -80.92 125.00-150.00  142
 22  ω    -72.00 -47.00   0.50    0.07    --  -80.92 125.00 120.00   50
 23  ω   -109.00 -74.00   0.50    0.07    --  -80.92 125.00 120.00   70
 24  ω   -104.00 -55.00   0.50    0.07    --  -80.92   0.00  60.00   98
 25  ω   -109.00 -71.00   0.50    0.07    --  -80.92 125.00  30.00   76
 26  ω   -107.00 -37.00   0.50    0.07    --  -80.92 125.00 -60.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0079075000
_diffrn_orient_matrix_UB_12      0.1759166000
_diffrn_orient_matrix_UB_13      0.0112267000
_diffrn_orient_matrix_UB_21      0.1655436000
_diffrn_orient_matrix_UB_22      0.0005466000
_diffrn_orient_matrix_UB_23      0.1285194000
_diffrn_orient_matrix_UB_31      0.0860542000
_diffrn_orient_matrix_UB_32      0.0150996000
_diffrn_orient_matrix_UB_33      -0.1352576000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6161
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.958
_diffrn_reflns_theta_min         5.067
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.832
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.117a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       plate
_exptl_crystal_F_000             320
_exptl_crystal_preparation       'As described in main text.'
_exptl_crystal_recrystallization_method 'As described in main text.'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0629P)²+0.2313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1103
_reflns_number_total             1257
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ce00295a4.cif
_cod_data_source_block           ipcs273_auto
_cod_database_code               7252032
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         CuCHONP
_chemical_oxdiff_usercomment     'ipcs651 Quartz 400 K'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.831
_shelx_estimated_absorpt_t_min   0.562
_diffrn_oxdiff_ac3_digest_hkl    41473532249bbeb7ae98e43031ba5f7792ebde
_diffrn_oxdiff_digest_hkl
;
430c9d5b36cda04d20e7c78ef6ec6a2fd8fa59
;
_diffrn_oxdiff_digest_od_ed
;

;
_diffrn_oxdiff_measurement_exp_name ipcs273.par
_olex2_refinement_description
;
1. Others
 Sof(O1B)=1-FVAR(1)
 Sof(O1A)=FVAR(1)
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5)
;
_olex2_exptl_crystal_mounting_method 'As described in main text.'
_olex2_submission_original_sample_id ipcs273
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.760
_oxdiff_exptl_absorpt_empirical_full_min 0.665
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.83882(6) 0.750000 0.0691(3) Uani 1 2 d S T P . .
P1 P 0.500000 0.49749(10) 0.750000 0.0693(3) Uani 1 2 d S T P . .
O1A O 0.370(4) 0.401(2) 0.8167(9) 0.087(4) Uani 0.69(7) 1 d . . P . .
H1A H 0.393(6) 0.392(5) 0.911(6) 0.114(14) Uiso 1 1 d . . . . .
O1B O 0.444(6) 0.369(2) 0.829(3) 0.069(7) Uani 0.31(7) 1 d . . P . .
O2 O 0.3989(3) 0.5949(3) 0.6164(2) 0.0903(7) Uani 1 1 d . . . . .
N1 N 0.6690(2) 0.8937(2) 0.6509(2) 0.0556(5) Uani 1 1 d . . . . .
C1 C 0.7609(3) 0.7888(3) 0.6045(4) 0.0726(7) Uani 1 1 d . . . . .
H1 H 0.737052 0.685724 0.613335 0.087 Uiso 1 1 calc R U . . .
C2 C 0.8892(4) 0.8263(3) 0.5442(4) 0.0698(7) Uani 1 1 d . . . . .
H2 H 0.948953 0.749136 0.512712 0.084 Uiso 1 1 calc R U . . .
C3 C 0.9295(2) 0.9777(2) 0.5303(2) 0.0492(5) Uani 1 1 d . . . . .
C4 C 0.8319(3) 1.0857(3) 0.5753(3) 0.0570(5) Uani 1 1 d . . . . .
H4 H 0.851919 1.189525 0.565614 0.068 Uiso 1 1 calc R U . . .
C5 C 0.7052(3) 1.0401(3) 0.6342(3) 0.0574(5) Uani 1 1 d . . . . .
H5 H 0.641822 1.115129 0.663787 0.069 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
_geom_angle_publ_flag
O2 Cu1 O2 60.10(10) . 2_656 ?
N1 Cu1 O2 102.79(8) . . ?
N1 Cu1 O2 102.02(8) . 2_656 ?
N1 Cu1 O2 102.02(8) 2_656 . ?
N1 Cu1 O2 102.79(8) 2_656 2_656 ?
N1 Cu1 N1 151.27(13) 2_656 . ?
O1A P1 O1A 117(2) 2_656 . ?
O1B P1 O1A 96(3) . 2_656 ?
O1B P1 O1A 24.4(10) 2_656 2_656 ?
O1B P1 O1A 96(3) 2_656 . ?
O1B P1 O1A 24.4(10) . . ?
O1B P1 O1B 80(2) 2_656 . ?
O1B P1 O2 127(2) 2_656 2_656 ?
O1B P1 O2 106.1(10) . 2_656 ?
O1B P1 O2 127(2) . . ?
O1B P1 O2 106.1(10) 2_656 . ?
O2 P1 O1A 109.7(3) 2_656 . ?
O2 P1 O1A 109.7(3) . 2_656 ?
O2 P1 O1A 104.8(10) 2_656 2_656 ?
O2 P1 O1A 104.8(10) . . ?
O2 P1 O2 110.8(2) 2_656 . ?
P1 O1A H1A 114(4) . . ?
P1 O1B H1A 118(3) . . ?
P1 O2 Cu1 94.57(12) . . ?
C1 N1 Cu1 122.39(18) . . ?
C5 N1 Cu1 120.73(16) . . ?
C5 N1 C1 116.8(2) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(2) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.3(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C3 121.7(3) . 3_776 ?
C2 C3 C4 116.3(2) . . ?
C4 C3 C3 121.9(2) . 3_776 ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 123.2(2) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 2.460(3) . ?
Cu1 O2 2.460(3) 2_656 ?
Cu1 N1 1.9299(18) 2_656 ?
Cu1 N1 1.9299(18) . ?
P1 O1A 1.624(17) 2_656 ?
P1 O1A 1.624(17) . ?
P1 O1B 1.457(13) 2_656 ?
P1 O1B 1.457(13) . ?
P1 O2 1.497(2) . ?
P1 O2 1.497(2) 2_656 ?
O1A H1A 0.78(5) . ?
O1B H1A 0.95(5) . ?
N1 C1 1.338(3) . ?
N1 C5 1.332(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(3) . ?
C3 C3 1.493(4) 3_776 ?
C3 C4 1.384(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(3) . ?
C5 H5 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 C2 -175.3(2) . . . . ?
Cu1 N1 C5 C4 175.21(18) . . . . ?
O1A P1 O2 Cu1 118.2(7) . . . . ?
O1A P1 O2 Cu1 -115.2(13) 2_656 . . . ?
O1B P1 O2 Cu1 130.6(11) . . . . ?
O1B P1 O2 Cu1 -141(2) 2_656 . . . ?
O2 P1 O2 Cu1 0.000(1) 2_656 . . . ?
N1 C1 C2 C3 0.5(5) . . . . ?
C1 N1 C5 C4 -1.2(4) . . . . ?
C1 C2 C3 C3 178.3(3) . . . 3_776 ?
C1 C2 C3 C4 -1.8(4) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
C3 C3 C4 C5 -178.5(2) 3_776 . . . ?
C3 C4 C5 N1 -0.2(4) . . . . ?
C5 N1 C1 C2 1.0(4) . . . . ?
