Bis{μ-2-[(1,5-diaza-1-cyclooctyl)methyl]phenolato-<i>N</i>,<i>N</i>',<i>O</i>:<i>O</i>}bis[chlorozinc(II)] diacetone solvate: design of a square-pyramidal ZnN~2~O~2~Cl complex
Xu, Qiang; Du, Miao; Guo, Ya-Mei; Bu, Xian-He; Acta Crystallographica Section C 57 (2001) 893–894; doi:10.1107/S0108270101007004

data_2012111
_publ_section_title
;Bis{\m-2-[(1,5-diaza-1-cyclooctyl)methyl]phenolato-<i>N</i>,<i>N</i>',<i>O</i>:<i>O</i>}bis[chlorozinc(II)]
 diacetone solvate: design of a square-pyramidal ZnN~2~O~2~Cl complex
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              893
_journal_page_last               894
_journal_paper_doi               10.1107/S0108270101007004
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Zn2 (C13 H19 N2 O)2 Cl2 ] , 2C3 H6 O '
_chemical_formula_moiety         'C26 H38 Cl2 N4 O2  Zn2 , 2C3 H6 O2'
_chemical_formula_sum            'C32 H50 Cl2 N4 O4 Zn2'
_chemical_formula_weight         756.40
_chemical_name_systematic
' Bis[chloro(1-(2-hydroxybenzyl)-1,5-diazacyclooctane) zinc(II) acetone]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                115.254(3)
_cell_angle_beta                 99.964(3)
_cell_angle_gamma                106.135(3)
_cell_formula_units_Z            1
_cell_length_a                   8.8173(14)
_cell_length_b                   10.8916(17)
_cell_length_c                   11.2986(17)
_cell_measurement_reflns_used    3683
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.12
_cell_volume                     888.0(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XP (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max .99
_diffrn_measurement_device       'BRUKER SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0171
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3735
_diffrn_reflns_theta_full        22.90
_diffrn_reflns_theta_max         25.02
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_T_max  .8612
_exptl_absorpt_correction_T_min  .6550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SAINT (Bruker, 1998) and SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             396
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .269
_refine_diff_density_min         -.292
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3129
_refine_ls_R_factor_gt           .0298
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.0111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0750
_reflns_number_gt                2718
_reflns_number_total             3129
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            bj1029.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012111
_cod_database_fobs_code          2012111