Λ-{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) bis(2,4,6-trinitrophenolate) acetonitrile solvate
Smith, Christopher B.; Lincoln, Stephen F.; Taylor, Max R.; Wainwright, Kevin P.; Acta Crystallographica Section C 59 (2003) m358–m360; doi:10.1107/S0108270103016007

data_2013496
_publ_section_title
;\L-{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)
 bis(2,4,6-trinitrophenolate) acetonitrile solvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m358
_journal_page_last               m360
_journal_paper_doi               10.1107/S0108270103016007
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Cd (C20 H44 N4 O4)], (C6 H2 N3 O7)2, C2 H3 N'
_chemical_formula_moiety
'C20 H44 Cd1 N4 O4 2+, 2C6 H2 N3 O7 1-, C2 H3 N1'
_chemical_formula_sum            'C34 H51 Cd N11 O18'
_chemical_formula_weight         1014.25
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 95.510(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   10.980(2)
_cell_length_b                   16.575(3)
_cell_length_c                   11.640(2)
_cell_measurement_reflns_used    6088
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      1.15
_cell_volume                     2108.6(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction
'SAINT (Bruker, 1997) 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_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max .99
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15919
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .607
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular hexagonal plate'
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.15
_refine_diff_density_max         .366
_refine_diff_density_min         -.307
_refine_ls_abs_structure_details 'Flack (1983), 3983 Friedel pairs'
_refine_ls_abs_structure_Flack   0.018(14)
_refine_ls_extinction_coef       13E2(3)
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     'Zachariasen, Larson (1970)'
_refine_ls_goodness_of_fit_all   1.234
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .024
_refine_ls_R_factor_gt           .023
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .00007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^) + (0.05F~o~^2^)^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .057
_refine_ls_wR_factor_ref         .057
_reflns_number_gt                4248
_reflns_number_total             8289
_reflns_threshold_expression     'Fsqd > 0'
_cod_data_source_file            ob1131.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_Hall     p_2yb
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C34 H51 Cd1 N11 O18'
_cod_database_code               2013496
_cod_database_fobs_code          2013496