Magnesium, zinc and aluminium complexes supported by tripodal diaminebis(aryloxido) ligands: synthesis, solid state and solution structure.
Kober, Ewa; Janas, Zofia; Nerkowski, Tomasz; Jerzykiewicz, Lucjan B.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 10847–10854; doi:10.1039/c3dt50938a

data_7021690
_publ_section_title
;
 Magnesium, zinc and aluminium complexes supported by tripodal
 diaminebis(aryloxido) ligands: synthesis, solid state and solution
 structure.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10847
_journal_page_last               10854
_journal_paper_doi               10.1039/c3dt50938a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C68 H108 N4 O4 Zn2, H2 O'
_chemical_formula_sum            'C68 H110 N4 O5 Zn2'
_chemical_formula_weight         1194.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.542(3)
_cell_length_b                   15.098(4)
_cell_length_c                   31.839(5)
_cell_measurement_reflns_used    4327
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     6970(3)
_computing_cell_refinement
;
CrysAlis RED. Version 1.171.33 Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD. Version 1.171.33 (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED. Version 1.171.33 (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
' DIAMOND. Version 3.1f. (Brandenburg, K. 2007)'
_computing_publication_material
;
SHELXTL. Version 6.14 (Bruker, 2003)
Platon Version 1.081 (Spek, A. L. 2005)
enCIFer Version 1.2, (Allen <i>et al.</i>, 2004)
publCIF Version 1.0_c (Westrip, S. P. 2007)
;
_computing_structure_refinement  'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_structure_solution    'SHELXTL. Version 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM-4 CCD kappa-axis diffractometer'
_diffrn_measurement_method       \w
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0583
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_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
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_diffrn_reflns_theta_max         25.07
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_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.95
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_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED V1.171.33, Oxford Diffraction Ltd., 2009
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.519
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         12324
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                7686
_reflns_number_total             12324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50938a.txt
_cod_data_source_block           zj92n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7021690