Chloro(2-{[5-(2-hydroxybenzyl-<i>O</i>)-1,5-diaza-1-cyclooctyl-<i>N</i>,<i>N</i>']methyl}phenolato-<i>O</i>)cadmium(II)
Du, Miao; Weng, Lin-Hong; Leng, Xue-Bing; Bu, Xian-He; Zhang, Ruo-Hua; Acta Crystallographica Section C 56 (2000) 1090–1091; doi:10.1107/S010827010000901X

data_2011295
_publ_section_title
Chloro(2-{[5-(2-hydroxybenzyl-<i>O</i>)-1,5-diaza-1-cyclooctyl-<i>N</i>,<i>N</i>']methyl}phenolato-<i>O</i>)cadmium(II)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1090
_journal_page_last               1091
_journal_paper_doi               10.1107/S010827010000901X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cd(C20 H25 N2 O2) Cl]'
_chemical_formula_moiety         'C20 H25 N2 O2 Cd Cl '
_chemical_formula_sum            'C20 H25 Cd Cl N2 O2'
_chemical_formula_weight         473.27
_chemical_name_systematic
; [Chloro-(1,5-bis(2-hydroxybenzyl)-1,5-diazacyclooctane)
  cadmium(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.104(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7364(11)
_cell_length_b                   14.0507(13)
_cell_length_c                   13.5546(13)
_cell_measurement_reflns_used    3450
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      1.96
_cell_volume                     1974.1(3)
_computing_cell_refinement       'SMART1000 Software'
_computing_data_collection       'SMART1000 Software (Bruker, 1998)'
_computing_data_reduction        'SAINT  (Bruker, 1998)'
_computing_molecular_graphics    'XP in SHELXTL (Siemens, 1996)'
_computing_structure_refinement  SHELXS97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_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  .0422
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9248
_diffrn_reflns_theta_max         26.42
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  .8845
_exptl_absorpt_correction_T_min  .7439
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .541
_refine_diff_density_min         -.678
_refine_ls_extinction_coef       .000(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   .935
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4048
_refine_ls_R_factor_gt           .0333
_refine_ls_shift/su_max          .013
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0274P)^2^] P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      Calc.
_refine_ls_wR_factor_ref         .0614
_reflns_number_gt                2866
_reflns_number_total             4048
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            bk1538.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 21/c'
_cod_database_code               2011295