Slight ligand modifications within multitopic linear hydroxamates promotes connectivity differences in Cu(ii) 1-D coordination polymers
Fugu, Mohammed B.; Coley, Joe; Dickinson, Isabella F.; Orton, James B.; Klooster, Wim; Gleeson, M. Paul; Jones, Leigh F.; CrystEngComm 23 (2021) 5531–5539; doi:10.1039/D1CE00807B

data_7243262
_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       '\w 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/[\s^2^(Fo^2^)+(0.0365P)^2^+2.1287P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              58615
_shelx_hkl_checksum              41004