{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) 4-nitrophenolate perchlorate hydrate
Davies, Philip. J.; Lincoln, Stephen F.; Smith, Christopher B.; Taylor, Max R.; Wainwright, Kevin P.; Wallwork, Kia S.; Acta Crystallographica Section C 56 (2000) 28–30; doi:10.1107/S0108270199012391

data_2010535
_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)
 4-nitrophenolate perchlorate hydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              28
_journal_page_last               30
_journal_paper_doi               10.1107/S0108270199012391
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cd (C20 H44 N4 O4)](C6 H4 NO3 )(ClO4 ), H2 O'
_chemical_formula_moiety         'C20 H44 CdN4 O4 2+ ,C6 H4 NO3 - ,ClO4 - ,H2 O'
_chemical_formula_sum            'C26 H50 Cd Cl N5 O12'
_chemical_formula_weight         772.57
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   13.9929(11)
_cell_length_b                   19.6661(11)
_cell_length_c                   24.890(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      19.39
_cell_measurement_theta_min      15.18
_cell_volume                     6849.4(11)
_computing_data_reduction
'DIFDAT, SORTRF and  ADDREF in xtal (Hall et al., 1995)'
_computing_molecular_graphics    xtal
_computing_publication_material  'BONDLA and CIFIO in xtal'
_computing_structure_refinement  'CRYLSQ in xtal'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200.0(10)
_diffrn_measurement_device       CAD4/PC
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Mo_K\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .036
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13751
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .78
_exptl_absorpt_correction_T_max  .864
_exptl_absorpt_correction_T_min  .831
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(ABSORB; Hall et al., 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tabular
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .20
_refine_diff_density_max         .576
_refine_diff_density_min         -.819
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.471
_refine_ls_goodness_of_fit_obs   1.403
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     811
_refine_ls_number_reflns         6622
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          .073
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .077
_refine_ls_wR_factor_ref         .070
_reflns_number_gt                5325
_reflns_number_total             7229
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja1006.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_cell_volume        6849.3(11)
_cod_original_sg_symbol_Hall     P_2ac_2ab
_cod_original_sg_symbol_H-M      P_21_21_21
_cod_database_code               2010535