First helical zinc(II) complex with a salen ligand
Mizukami, Shin; Houjou, Hirohiko; Nagawa, Yoshinobu; Kanesato, Masatoshi; Chemical Communications (Cambridge, United Kingdom)  (2003) 1148–1149; doi:10.1039/b301099f

data_7103641
_publ_section_title
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 First helical zinc(II) complex with a salen ligand
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_journal_coden_ASTM              CHCOFS
_journal_issue                   10
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
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_journal_page_first              1148
_journal_page_last               1149
_journal_paper_doi               10.1039/b301099f
_journal_year                    2003
_chemical_formula_moiety         'C48 H60 N4 O4 Zn2 '
_chemical_formula_sum            'C48 H60 N4 O4 Zn2'
_chemical_formula_weight         887.79
_chemical_melting_point          ?
_chemical_name_common            'A dizinc complex of tBu-salen'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.9037(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3432(3)
_cell_length_b                   16.2924(3)
_cell_length_c                   24.4065(6)
_cell_measurement_reflns_used    42627
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     4510.0(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    DirectMethod
_diffrn_measured_fraction_theta_full 0.9911
_diffrn_measured_fraction_theta_max 0.9911
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40713
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_preparation       acetonitrile
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6954
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.0048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                6474
_reflns_number_total             10256
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b301099f.txt
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_formula_sum        'C48 H60 N4 O4 Zn2 '
_cod_database_code               7103641