Tetraaquatetrakis[2-(2-hydroxyethylamino)ethanolato]tetracopper(II) tetranitrate 14/3-hydrate
Vinogradova, Elena A.; Kokozay, Vladimir N.; Vassilyeva, Olga Yu.; Skelton, Brian W.; Acta Crystallographica Section E 59 (2003) m148–m151; doi:10.1107/S1600536803004690

data_2201908
_publ_section_title
;
 Tetraaquatetrakis[2-(2-hydroxyethylamino)ethanolato]tetracopper(II)
 tetranitrate 14/3-hydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m148
_journal_page_last               m151
_journal_paper_doi               10.1107/S1600536803004690
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Cu4 (C4 H10 N O2)4 (H2 O)4] (N O3)4, 14/3H2 O'
_chemical_formula_moiety         'Cu4,4C4 H10 N O2,4H2 O ,4N O3,14/3H2 O'
_chemical_formula_sum            'C16 H57.3333 Cu4 N8 O28.6667'
_chemical_formula_weight         1074.85
_chemical_name_systematic
;
Tetraaquatetrakis[2-(2-hydroxyethylamino)ethanolato]tetracopper(II)
tetranitrate 14/3-hydrate
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            6
_cell_length_a                   17.797(2)
_cell_length_b                   17.797(2)
_cell_length_c                   20.600(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.6
_cell_measurement_theta_min      2.40
_cell_volume                     6524.7(12)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'Xtal3.5 (Hall et al., 1995)'
_computing_molecular_graphics    Xtal3.5
_computing_publication_material  'Xtal3.5 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.5 CRYLSQ'
_computing_structure_solution    Xtal3.5
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type
;
Bruker SMART CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .077
_diffrn_reflns_av_sigmaI/netI    .135
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63965
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.026
_exptl_absorpt_correction_T_max  .84
_exptl_absorpt_correction_T_min  .67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            dark_blue
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tetragonal_prism
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .11
_refine_diff_density_max         1.456
_refine_diff_density_min         -.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.018
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     397
_refine_ls_number_reflns         3803
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          .129
_refine_ls_R_factor_gt           .064
_refine_ls_shift/su_max          .011
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.003F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .114
_refine_ls_wR_factor_ref         .087
_reflns_number_gt                3803
_reflns_number_total             6674
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            cm6031.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 
;
_cod_original_sg_symbol_Hall     -p_4bc
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               2201908
_cod_database_fobs_code          2201908