<i>mer</i>-Bis{2,6-bis[1-(4-<i>tert</i>-butylphenylimino)ethyl]pyridine}zinc(II) bis[tris(hexafluoroacetylacetonato)zincate(II)] diethyl ether hemisolvate
Coles, Simon J.; Granifo, Juan; Hursthouse, Michael B.; Osborne, Anthony G.; Acta Crystallographica Section E 57 (2001) m535–m537; doi:10.1107/S1600536801015458

data_2200660
_publ_section_title
;<i>mer</i>-Bis{2,6-bis[1-(4-<i>tert</i>-butylphenylimino)ethyl]pyridine}zinc(II)
 bis[tris(hexafluoroacetylacetonato)zincate(II)] diethyl ether hemisolvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m535
_journal_page_last               m537
_journal_paper_doi               10.1107/S1600536801015458
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Zn (C29 H35 N3)2] [Zn (C5 H F6 O2)3]2, 0.5C4 H10 O'
_chemical_formula_moiety         'C88 H71 F36 N6 O12 Zn3, 0.5C4 H10 O'
_chemical_formula_sum            'C90 H76 F36 N6 O12.5 Zn3'
_chemical_formula_weight         2321.68
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.969(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.138(2)
_cell_length_b                   19.4444(10)
_cell_length_c                   26.255(2)
_cell_measurement_reflns_used    26256
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      1.81
_cell_volume                     20087(2)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        MADNES
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .779
_diffrn_measured_fraction_theta_max .779
_diffrn_measurement_device_type  'Nonius FAST TV area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0736
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26256
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    .838
_exptl_absorpt_correction_T_max  .8371
_exptl_absorpt_correction_T_min  .758
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9376
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .22
_refine_diff_density_max         1.035
_refine_diff_density_min         -.828
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .758
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1348
_refine_ls_number_reflns         14012
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      4.353
_refine_ls_R_factor_gt           .0612
_refine_ls_shift/su_max          1.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0364P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .129
_reflns_number_gt                6038
_reflns_number_total             14012
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6059.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        20088(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C90 H76 F36 N6 O12.50 Zn3'
_cod_database_code               2200660