#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:24:35 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/32/7243262.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_7243262
loop_
_publ_author_name
'Fugu, Mohammed B.'
'Coley, Joe'
'Dickinson, Isabella F.'
'Orton, James B.'
'Klooster, Wim'
'Gleeson, M. Paul'
'Jones, Leigh F.'
_publ_section_title
;
 Slight ligand modifications within multitopic linear hydroxamates
 promotes connectivity differences in Cu(ii) 1-D coordination polymers
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              5531
_journal_page_last               5539
_journal_paper_doi               10.1039/D1CE00807B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C30 H30 N4 O8 Cu'
_chemical_formula_sum            'C30 H30 Cu N4 O8'
_chemical_formula_weight         638.12
_chemical_name_common            '[Cu1-net]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-12 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.889(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.7098(2)
_cell_length_b                   21.4689(8)
_cell_length_c                   9.4280(2)
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.6200
_cell_measurement_theta_min      2.3290
_cell_volume                     1357.38(7)
_computing_cell_refinement       'crysalispro 1.171.39.46 (rigaku od, 2018)'
_computing_data_collection       'crysalispro 1.171.39.46 (rigaku od, 2018)'
_computing_data_reduction        'crysalispro 1.171.39.46 (rigaku od, 2018)'
_computing_molecular_graphics
'ORTEX - P. McArdle, J.Appl.Cryst.,1995,28,65-65.'
_computing_publication_material
'Oscail - P. McArdle, J.Appl.Cryst.,2017,50,320-326.'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT - G.M.Sheldrick,Acta Crystallogr.A71(2015)3-8.'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'xtalab afc12 (rcd3): kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26867
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.897
_diffrn_source                   'rotating-anode x-ray tube'
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
crysalispro 1.171.39.46 (rigaku oxford diffraction, 2018)
empirical absorption correction using spherical harmonics,
 implemented in scale3 abspack scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             662
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.303
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.303
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0481
_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)+(0.0365P)²+2.1287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1113
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2367
_reflns_number_total             2483
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00807b2.cif
_cod_data_source_block           bfm2d
_cod_depositor_comments
'Adding full bibliography for 7243262--7243263.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243262
_shelx_shelxl_version_number     2018/3
_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_min   0.881
_shelx_estimated_absorpt_t_max   0.966
loop_
_space_group_symop_operation_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_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 0.000000 0.500000 0.000000 0.01755(17) Uani 1 2 d S . P . .
O1 O -0.0424(3) 0.52854(10) 0.1910(2) 0.0199(5) Uani 1 1 d . . . . .
N1 N -0.3514(4) 0.53558(12) 0.0982(2) 0.0181(5) Uani 1 1 d . . . . .
C1 C -0.2261(4) 0.54083(14) 0.2079(3) 0.0170(6) Uani 1 1 d . . . . .
H2 H -0.474(5) 0.5340(15) 0.099(3) 0.016(8) Uiso 1 1 d . . . . .
O2 O -0.2799(3) 0.51312(10) -0.0289(2) 0.0193(5) Uani 1 1 d . . . . .
N2 N -0.4660(4) 0.60877(14) 0.7555(3) 0.0237(6) Uani 1 1 d . . . . .
C2 C -0.2984(4) 0.56024(14) 0.3459(3) 0.0175(6) Uani 1 1 d . . . . .
O3 O -1.0108(3) 0.62605(10) 0.9533(2) 0.0234(5) Uani 1 1 d . . . . .
H3H H -1.105429 0.629470 1.008908 0.028 Uiso 1 1 calc R U . . .
C3 C -0.4945(4) 0.57700(14) 0.3699(3) 0.0212(6) Uani 1 1 d . . . . .
H3 H -0.589355 0.577431 0.292837 0.025 Uiso 1 1 calc R U . . .
O4 O -1.0384(3) 0.68045(11) 1.2020(2) 0.0289(5) Uani 1 1 d . . . . .
C4 C -0.5538(4) 0.59304(15) 0.5039(3) 0.0211(6) Uani 1 1 d . . . . .
H4 H -0.688525 0.604490 0.517999 0.025 Uiso 1 1 calc R U . . .
C5 C -0.4165(4) 0.59255(14) 0.6195(3) 0.0200(6) Uani 1 1 d . . . . .
C6 C -0.2189(4) 0.57594(15) 0.5947(3) 0.0223(7) Uani 1 1 d . . . . .
H6 H -0.123666 0.575225 0.671463 0.027 Uiso 1 1 calc R U . . .
C7 C -0.1612(4) 0.56070(14) 0.4611(3) 0.0200(6) Uani 1 1 d . . . . .
H7 H -0.025846 0.550276 0.446297 0.024 Uiso 1 1 calc R U . . .
C8 C -0.6671(4) 0.62241(15) 0.7946(3) 0.0216(6) Uani 1 1 d . . . . .
H8A H -0.743737 0.583111 0.799387 0.026 Uiso 1 1 calc R U . . .
H8B H -0.731815 0.649092 0.720844 0.026 Uiso 1 1 calc R U . . .
C9 C -0.6712(4) 0.65510(14) 0.9361(3) 0.0196(6) Uani 1 1 d . . . . .
C10 C -0.8449(4) 0.65524(14) 1.0107(3) 0.0202(6) Uani 1 1 d . . . . .
C11 C -0.8562(5) 0.68538(15) 1.1416(3) 0.0224(6) Uani 1 1 d . . . . .
C12 C -0.6932(5) 0.71710(15) 1.1972(3) 0.0265(7) Uani 1 1 d . . . . .
H12 H -0.699397 0.737449 1.286456 0.032 Uiso 1 1 calc R U . . .
C13 C -0.5194(5) 0.71893(16) 1.1208(3) 0.0282(7) Uani 1 1 d . . . . .
H13 H -0.407207 0.741527 1.157119 0.034 Uiso 1 1 calc R U . . .
C14 C -0.5086(5) 0.68815(15) 0.9925(3) 0.0249(7) Uani 1 1 d . . . . .
H14 H -0.388371 0.689562 0.942140 0.030 Uiso 1 1 calc R U . . .
C15 C -1.0612(6) 0.70926(17) 1.3372(3) 0.0335(8) Uani 1 1 d . . . . .
H15A H -1.050783 0.754568 1.327170 0.050 Uiso 1 1 calc R U . . .
H15B H -0.956336 0.694381 1.403648 0.050 Uiso 1 1 calc R U . . .
H15C H -1.192057 0.698580 1.373456 0.050 Uiso 1 1 calc R U . . .
H2H H -0.395(6) 0.5924(17) 0.812(4) 0.026(10) 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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
O2 Cu1 O2 180.0 3_565 . ?
O2 Cu1 O1 84.94(8) 3_565 3_565 ?
O2 Cu1 O1 95.06(8) . 3_565 ?
O2 Cu1 O1 95.06(8) 3_565 . ?
O2 Cu1 O1 84.94(8) . . ?
O1 Cu1 O1 180.0 3_565 . ?
C1 O1 Cu1 110.73(17) . . ?
C1 N1 O2 118.5(2) . . ?
C1 N1 H2 128(2) . . ?
O2 N1 H2 111(2) . . ?
O1 C1 N1 118.7(3) . . ?
O1 C1 C2 121.3(2) . . ?
N1 C1 C2 120.1(3) . . ?
N1 O2 Cu1 107.06(15) . . ?
C5 N2 C8 123.1(3) . . ?
C5 N2 H2H 111(3) . . ?
C8 N2 H2H 118(3) . . ?
C3 C2 C7 118.3(3) . . ?
C3 C2 C1 124.1(3) . . ?
C7 C2 C1 117.6(3) . . ?
C10 O3 H3H 109.5 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C11 O4 C15 117.4(3) . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N2 C5 C6 118.6(3) . . ?
N2 C5 C4 123.2(3) . . ?
C6 C5 C4 118.2(3) . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 121.1(3) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
N2 C8 C9 111.4(2) . . ?
N2 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C14 117.9(3) . . ?
C10 C9 C8 119.5(3) . . ?
C14 C9 C8 122.6(3) . . ?
O3 C10 C9 119.0(3) . . ?
O3 C10 C11 119.5(3) . . ?
C9 C10 C11 121.5(3) . . ?
O4 C11 C12 126.1(3) . . ?
O4 C11 C10 114.0(3) . . ?
C12 C11 C10 120.0(3) . . ?
C11 C12 C13 119.0(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C9 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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 1.910(2) 3_565 ?
Cu1 O2 1.910(2) . ?
Cu1 O1 1.9325(19) 3_565 ?
Cu1 O1 1.9325(19) . ?
O1 C1 1.276(3) . ?
N1 C1 1.316(4) . ?
N1 O2 1.391(3) . ?
N1 H2 0.82(4) . ?
C1 C2 1.464(4) . ?
N2 C5 1.379(4) . ?
N2 C8 1.440(4) . ?
N2 H2H 0.79(4) . ?
C2 C3 1.390(4) . ?
C2 C7 1.400(4) . ?
O3 C10 1.373(4) . ?
O3 H3H 0.8400 . ?
C3 C4 1.381(4) . ?
C3 H3 0.9500 . ?
O4 C11 1.369(4) . ?
O4 C15 1.430(4) . ?
C4 C5 1.404(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(4) . ?
C6 C7 1.370(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.509(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.381(4) . ?
C9 C14 1.392(4) . ?
C10 C11 1.398(4) . ?
C11 C12 1.377(5) . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
