A salen-type trinuclear Zn~2~Gd complex
Tian, Yong-Mei; Li, Hong-Feng; Han, Bing-Lu; Zhang, Qian; Sun, Wen-Bin; Acta Crystallographica Section E 68 (2012) m1500–m1501; doi:10.1107/S160053681204634X

data_2236995
_publ_section_title
;
 A salen-type trinuclear Zn~2~Gd complex
;
_journal_coeditor_code           PV2601
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1500
_journal_page_last               m1501
_journal_paper_doi               10.1107/S160053681204634X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Gd Zn2 (C22 H24 N2 O4)2 (C2 H3 O2)2] P F6, C H4 O, H2 O'
_chemical_formula_moiety         'C48 H54 Gd N4 O12 Zn2 +, P F6 -, C H4 O, H2 O'
_chemical_formula_sum            'C49 H60 F6 Gd N4 O14 P Zn2'
_chemical_formula_weight         1361.97
_chemical_name_systematic
;
di-\m-acetato-1:2\k^2^<i>O</i>:<i>O</i>';2:3\k^2^<i>O</i>:<i>O</i>'-bis{\m-
6,6'-dimethoxy-2,2'-[cyclohexane-1,2-diylbis(methanylylidene)]diphenolato-
1:2\k^6^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^:<i>O</i>^6^,^<i>O</i>6'^;
2:3\k^6^<i>O</i>^6^,<i>O</i>^6'^:<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^-
2-gadolinium(III)-1,3-dizinc hexafluoridophosphate methanol monosolvate
monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.3690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8127(12)
_cell_length_b                   20.6405(16)
_cell_length_c                   18.5036(14)
_cell_measurement_reflns_used    25271
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.98
_cell_volume                     5501.2(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39974
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.172
_exptl_absorpt_correction_T_max  0.7226
_exptl_absorpt_correction_T_min  0.6705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2748
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.705
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         13701
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0722P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                6858
_reflns_number_total             13701
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2601.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236995
_cod_database_fobs_code          2236995