A new co-crystal dinuclear/trinuclear Zn^II^–Zn^II^/Zn^II^–Sm^III^–Zn^II^ complex with a salen-type Schiff base ligand
Sarr, Mamour; Diop, Mayoro; Thiam, Elhadj Ibrahima; Gaye, Mohamed; Barry, Aliou Hamady; Orton, James B.; Coles, Simon J.; Acta Crystallographica Section E 74 (2018) 1862–1866; doi:10.1107/S2056989018016109

data_2242757
_publ_section_title
;
 A new co-crystal dinuclear/trinuclear
 Zn^II^--Zn^II^/Zn^II^--Sm^III^--Zn^II^ complex with a salen-type Schiff
 base ligand
;
_journal_coeditor_code           EX2013
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1862
_journal_page_last               1866
_journal_paper_doi               10.1107/S2056989018016109
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
;
[Zn2 (C52 H50 N8 O10 S2 Sm)] [(Zn2 (C25 H18 N5 O4 S3)] , C3 H7 N O, 0.32H2 O
;
_chemical_formula_moiety
;
[Sm Zn2 (C22 H18 N2 O4)2 (N C S)2 (C3 H7 N O)2]\
[Zn2 (C22 H18 N2 O4) (N C S)3], C3 H7 N O, 0.32H2 O
;
_chemical_formula_sum            'C80 H75.64 N14 O15.32 S5 Sm Zn4'
_chemical_formula_weight         2050.43
_chemical_name_systematic
;Bis{\m~2~-6,6'-dimethoxy-2,2'-[phenylene-1,2-diylbis(nitrilomethanylylidene)]diphenolato}-1\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>':2\k^3^<i>O</i>,<i>O</i>',<i>O</i>^6^;2\k^3^<i>O</i>,<i>O</i>',<i>O</i>^6^:3\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'-bis(dimethylformamide-2\k<i>O</i>)dithiocyanato-1\k<i>N</i>,3\k<i>N</i>-2-samarium(III)-1,3-dizinc(II)
{\m~2~-6,6'-dimethoxy-2,2'-[phenylene-1,2-diylbis(nitrilomethanylylidene)]diphenolato-1\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>':2\k^2^<i>O</i>,<i>O</i>'}trithiocyanato-1\k<i>N</i>;2\k^2^<i>N</i>,<i>N</i>-dizinc(II)
dimethylformamide monosolvate 1.32-hydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                94.7754(5)
_cell_angle_beta                 104.1999(6)
_cell_angle_gamma                100.9287(5)
_cell_formula_units_Z            2
_cell_length_a                   14.76937(9)
_cell_length_b                   15.57623(10)
_cell_length_c                   19.28129(13)
_cell_measurement_reflns_used    217952
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9050
_cell_measurement_theta_min      2.1770
_cell_volume                     4182.75(5)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;Rigaku FRE+ equipped with VHF Varimax confocal mirrors, an AFC12
 goniometer and HyPix 6000 detector
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            381624
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.849
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.169
_refine_diff_density_max         1.484
_refine_diff_density_min         -1.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         19170
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+5.6270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                18483
_reflns_number_total             19170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2013sup1.cif
_cod_data_source_block           I
_cod_database_code               2242757
_cod_database_fobs_code          2242757
_shelx_hkl_checksum              14053
_shelx_res_checksum              32294