Bis(1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol-κ^3^<i>N</i>)copper(II) Dichloride Tetrahydrate
Guido J. Reiß; Walter Frank; Kaspar Hegetschweiler; Dirk Kuppert; Acta Crystallographica Section C 54 (1998) 614–616; doi:10.1107/S0108270197018131

data_2007237
_publ_section_title
;Bis(1,3,5-triamino-1,3,5-trideoxy-<i>cis</i>-inositol-\k^3^<i>N</i>)copper(II)
 Dichloride Tetrahydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              614
_journal_page_last               616
_journal_paper_doi               10.1107/S0108270197018131
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C6 H15 N3 O3)2] Cl2 , 4H2 O'
_chemical_formula_sum            'C12 H38 Cl2 Cu N6 O10'
_chemical_formula_weight         560.92
_chemical_name_systematic
;
Bis(1,3,5-triamino-1,3,5-trideoxy-cis-inositol) Copper(II) Dichloride
Tetrahydrate
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2753(6)
_cell_length_b                   11.3756(8)
_cell_length_c                   21.720(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.46
_cell_measurement_theta_min      5.45
_cell_volume                     2291.7(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction
;
XSCANS (Siemens, 1994) for reducing diffractometer data
and X-RED (Stoe, 1996) for absorption correction by
indexed crystal faces
;
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.479
_diffrn_measured_fraction_theta_max 0.479
_diffrn_measurement_device_type  'Siemens P4 four-circle diffractometer'
_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  0.0085
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3405
_diffrn_reflns_theta_full        34.99
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  0.9234
_exptl_absorpt_correction_T_min  0.5112
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            clear_intense_blue
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.371
_refine_ls_extinction_coef       0.00247(15)
_refine_ls_extinction_method     SHELXL97_(Sheldrick,_1997)
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    H_atoms:_see_text_below
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2683
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0195P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                1817
_reflns_number_total             2683
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1250.cif
_cod_data_source_block           reiss97
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0195P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0195P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007237