{Δ-1,4,7,10-Tetrakis[(<i>S</i>)-2-hydroxypropyl-κ<i>O</i>]-1,4,7,10-tetraazacyclododecane-κ^4^<i>N</i>}cadmium(II) salicylate perchlorate hemihydrate
Smith, Christopher. B.; Lincoln, Stephen. F.; Taylor, Max. R.; Wainwright, Kevin. P.; Acta Crystallographica Section E 58 (2002) m33–m35; doi:10.1107/S1600536801021316

data_2200845
_publ_section_title
;{\D-1,4,7,10-Tetrakis[(<i>S</i>)-2-hydroxypropyl-\k<i>O</i>]-1,4,7,10-tetraazacyclododecane-\k^4^<i>N</i>}cadmium(II)
 salicylate perchlorate hemihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m33
_journal_page_last               m35
_journal_paper_doi               10.1107/S1600536801021316
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Cd (C20 H44 N4 O4) (C7 H5 O3)] Cl O4, 0.5H2 O'
_chemical_formula_moiety
'C20 H44 Cd1 N4 O4 2+, C7 H5 O3 1-, Cl O4 1-, 0.5H2 O'
_chemical_formula_sum            'C27 H50 Cd Cl N4 O11.5'
_chemical_formula_weight         762.57
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_cell_angle_alpha                90.00000
_cell_angle_beta                 107.470(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   9.608(2)
_cell_length_b                   12.423(3)
_cell_length_c                   14.549(4)
_cell_measurement_reflns_used    6178
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.76
_cell_volume                     1656.5(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction
'SAINT (Bruker, 2000) and Xtal3.7 ADDREF SORTRF (Hall et al., 2000)'
_computing_molecular_graphics    Xtal3.7
_computing_publication_material  'Xtal3.7 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.7 CRYLSQ'
_computing_structure_solution    'SIR97 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max .99
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .032
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6081
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .803
_exptl_absorpt_correction_T_max  .945
_exptl_absorpt_correction_T_min  .769
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .07
_refine_diff_density_max         .80
_refine_diff_density_min         -.90
_refine_ls_abs_structure_details 'Flack (1983), 2542 Friedel pairs'
_refine_ls_abs_structure_Flack   .04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.418
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     406
_refine_ls_number_reflns         3421
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^) + (0.01F~o~^2^)^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .061
_reflns_number_gt                3421
_reflns_number_total             3539
_reflns_threshold_expression     Fsqd>0
_cod_data_source_file            cf6134.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

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_Hall     p_2y1
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C27 H50 Cd1 Cl1 N4 O11.5'
_cod_database_code               2200845
_cod_database_fobs_code          2200845