A Loose Cage for Transition Metals
Giancarlo De Santis; Luigi Fabbrizzi; Angelo Perotti; Nicola Sardone; Angelo Taglietti; Inorganic Chemistry 36 (1997) 1998–2003; doi:10.1021/ic960933p

data_4323408
_publ_section_title
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 A Loose Cage for Transition Metals
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1998
_journal_page_last               2003
_journal_paper_doi               10.1021/ic960933p
_journal_volume                  36
_journal_year                    1997
_chemical_formula_moiety
'(Ni 2+), (C18 H42 N8), (CL O4 -1)2, (H CL O4), (H2 O)'
_chemical_formula_structural     ' Ni (C18 H42 N8) (CL O4)2 (H CL O4) (H2 O)'
_chemical_formula_sum            'C18 H45 Cl3 N8 Ni O13'
_chemical_formula_weight         746.67
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 90.00(0)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            8.00
_cell_length_a                   14.173(2)
_cell_length_b                   14.383(1)
_cell_length_c                   30.622(3)
_cell_measurement_radiation      CuK\a
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36
_cell_measurement_theta_min      32
_cell_measurement_wavelength     1.54184
_cell_volume                     6242.3(12)
_computing_data_collection       'CAD4 v. 5.0 (1988)'
_computing_data_reduction        'SDP (1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'Parst (Nardelli, 1983)'
_computing_structure_refinement  'MolEN (1990)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_detector       scintillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7470
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        16.6
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.9382
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   'psi scan, North et al.(1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.5890
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description
;
 prism
;
_exptl_crystal_F_000             3136.0
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       2.1458x10^-7^
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   2.510
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         4007
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.29
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(Fo)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_d_resolution_high        0.82
_reflns_number_observed          4007
_reflns_number_total             5413
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ic960933p.cif
_cod_data_source_block           IC960933p
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'othorhombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(Fo)^2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s(Fo)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        6242.(1)
_cod_original_formula_sum        'C18 H45 NI CL3 O13 N8'
_cod_database_code               4323408