SHG-active LnIII‒[MoI(CN)5(NO)]3− (Ln = Gd, Eu) magnetic coordination chains: a new route towards non-centrosymmetric molecule-based magnets
Komine, Masaya; Chorazy, Szymon; Imoto, Kenta; Nakabayashi, Koji; Ohkoshi, Shin-ichi; CrystEngComm 19 (2017) 18–; doi:10.1039/C6CE02214F

data_7227062
_publ_section_title
;
 SHG-active LnIII--[MoI(CN)5(NO)]3&#x2212; (Ln = Gd, Eu) magnetic
 coordination chains: a new route towards non-centrosymmetric
 molecule-based magnets
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              18
_journal_paper_doi               10.1039/C6CE02214F
_journal_volume                  19
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C23 H42 Gd Mo N12 O7'
_chemical_formula_sum            'C23 H42 Gd Mo N12 O7'
_chemical_formula_weight         851.87
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2016-09-22T11:29:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-10-06 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4968(12)
_cell_length_b                   9.8959(5)
_cell_length_c                   16.3664(8)
_cell_measurement_reflns_used    29803
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.06
_cell_measurement_wavelength     0.71075
_cell_volume                     3481.6(3)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31381
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         3.063
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.304
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1704
_exptl_crystal_preparation
', Magnetic properties,second harmonic generation'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.646
_refine_diff_density_min         -2.784
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details
;
 Flack x determined using 2888 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.360(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7392
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+28.8644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0886
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    0.871
_reflns_Friedel_fraction_max     0.855
_reflns_number_gt                7139
_reflns_number_total             7392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02214f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7227061--7227062.cif.'
_cod_database_code               7227062
_shelx_estimated_absorpt_t_min   0.459
_shelx_estimated_absorpt_t_max   0.656