Crystal structure of 2-(μ-2-oxyphenyl)-1-(2-(μ-2-oxy- benzyl)aminoethyl)-3-(2-(2-oxybenzyl)-bis(aminoethyl))-imidazolidine- dicopper(II) nitrate trihydrate, [Cu~2~(C~29~H~32~N~5~O~3~)][NO~3~] · 3H~2~O
Du, Q.-Y.; Wang, J.-G.; Qin, J.-H.; Ju, F.-Y.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 489–491; doi:

data_8102050
_publ_section_title
;
Crystal structure of 2-(\m-2-oxyphenyl)-1-(2-(\m-2-oxy-
benzyl)aminoethyl)-3-(2-(2-oxybenzyl)-bis(aminoethyl))-imidazolidine-
dicopper(II) nitrate trihydrate, [Cu~2~(C~29~H~32~N~5~O~3~)][NO~3~] 
&#x00B7; 3H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              489
_journal_page_last               491
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     '[Cu2(C29H32N5O3)][NO3] &#x00B7; 3H2O'
_chemical_formula_sum            'C29 H38 Cu2 N6 O9'
_chemical_formula_weight         741.75
_chemical_name_systematic
;
2-(\m-2-oxyphenyl)-1-(2-(\m-2-oxybenzyl)aminoethyl)-3-(2-(2-oxybenzyl)-
bis(aminoethyl))imidazolidine-dicopper(II) nitrate trihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 121.9590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.9985(13)
_cell_length_b                   18.2546(13)
_cell_length_c                   18.3326(14)
_cell_measurement_reflns_used    6724
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.22
_cell_measurement_theta_min      2.36
_cell_volume                     6246.0(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26741
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  0.6354
_exptl_absorpt_correction_T_min  0.5360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7160
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0583P)^2^+8.8265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                6235
_reflns_number_total             7160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1879.cff
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        6246.0(7)
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               8102050