Bis(μ-<i>N</i>,2-di-3-pyridylisoindoline-1-imine-κ^2^<i>N</i>,<i>N</i>')bis[aqua(perchlorato-κ<i>O</i>)cadmium(II)] bis(perchlorate) methanol disolvate
Zhu, Li-Na; Gao, Shan; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2618–m2618; doi:10.1107/S1600536807046272

data_2215708
_publ_section_title
;Bis(\m-<i>N</i>,2-di-3-pyridylisoindoline-1-imine-\k^2^<i>N</i>,<i>N</i>')bis[aqua(perchlorato-\k<i>O</i>)cadmium(II)]
 bis(perchlorate) methanol disolvate
;
_journal_coeditor_code           XU2328
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2618
_journal_page_last               m2618
_journal_paper_doi               10.1107/S1600536807046272
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cd2 (Cl O4)2 (C17 H14 N4)4 (H2 O)2] (Cl O4)2, 2C H4 O'
_chemical_formula_moiety
'C72 H60 Cd2 Cl2 N16 O10 2+, 2(Cl O4 -), 2(C H4 O)'
_chemical_formula_sum            'C74 H68 Cd2 Cl4 N16 O20'
_chemical_formula_weight         1868.04
_chemical_name_systematic
;
Bis(\m-N,2-di-3-pyridylisoindoline-1-imine-\k^2^N,N')bis[aqua(perchlorato-\
\kO)cadmium(II)] bis(perchlorate) methanol disolvate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.0869(6)
_cell_length_b                   14.8065(4)
_cell_length_c                   24.5650(6)
_cell_measurement_reflns_used    36081
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7669.8(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            70672
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.917
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8748
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0926P)^2^+0.6395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                4867
_reflns_number_total             8748
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2328.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 
;
_cod_database_code               2215708
_cod_database_fobs_code          2215708