Hydroxamate based transition metal-organic coordination polymers with semiconductive properties
Yan, Yong; Zhang, Ningning; Börner, Martin; Kersting, Berthold; Krautscheid, Harald; Dalton Transactions  (2022) –; doi:10.1039/D2DT01359B

data_7710841
_publ_section_title
;
 Hydroxamate based transition metal-organic coordination polymers with
 semiconductive properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01359B
_journal_year                    2022
_chemical_formula_sum            'C14 H8 Mn N2 O8'
_chemical_formula_weight         387.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-07-07 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                70.725(2)
_cell_angle_beta                 74.189(2)
_cell_angle_gamma                70.343(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9888(2)
_cell_length_b                   8.4994(3)
_cell_length_c                   11.9404(4)
_cell_measurement_reflns_used    15308
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      70.61
_cell_measurement_theta_min      3.99
_cell_volume                     620.01(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11570
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.493
_diffrn_reflns_theta_min         3.988
_diffrn_source                   'GeniX 3D HF Cu'
_exptl_absorpt_coefficient_mu    9.239
_exptl_absorpt_correction_T_max  0.4871
_exptl_absorpt_correction_T_min  0.0907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_description       plate
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0954P)^2^+0.2480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2148
_reflns_number_total             2312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01359b2.cif
_cod_data_source_block           Mn-ONDI-1
_cod_database_code               7710841
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.119
_shelx_estimated_absorpt_t_max   0.655
_shelx_res_checksum              9170
_shelx_hkl_checksum              25745