Two 1D homochiral heterometallic chains: crystal structures, spectra, ferroelectricity and ferromagnetic properties
Zhou, Zhuoqiang; Li, Ming-Xing; Sui, Yan; Nfor, Emmanuel N.; Wang, Zhao-Xi; RSC Advances 10 (2020) 7004–7010; doi:10.1039/D0RA00732C

data_7239950
_publ_section_title
;
 Two 1D homochiral heterometallic chains: crystal structures, spectra,
 ferroelectricity and ferromagnetic properties
;
_journal_issue                   12
_journal_name_full               'RSC Advances'
_journal_page_first              7004
_journal_page_last               7010
_journal_paper_doi               10.1039/D0RA00732C
_journal_volume                  10
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H28 Cu Ho N9 O7'
_chemical_formula_sum            'C28 H28 Cu Ho N9 O7'
_chemical_formula_weight         831.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-12-23 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.542(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.862(3)
_cell_length_b                   15.473(5)
_cell_length_c                   10.493(3)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.38
_cell_volume                     1568.8(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12013
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.108
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.241
_exptl_absorpt_correction_T_max  0.490
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 2607 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5741
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+0.3612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0597
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                5618
_reflns_number_total             5741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra00732c2.cif
_cod_data_source_block           mo_20111031B_0m
_cod_depositor_comments
'Adding full bibliography for 7239949--7239950.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7239950
_shelx_estimated_absorpt_t_min   0.443
_shelx_estimated_absorpt_t_max   0.536
_shelxl_version_number           2014-3
_shelx_res_checksum              88581