Crystal structure of [m-2,2'-bis(1H-imidazolyl)ether-k2N:N']copper(II) dinitrate, [Cu(C10H14N4O)2](NO3)2
Lai-Ping Zhang; Wei-Qiu Kan; Ying-Ying Liu; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 501–; doi:

data_8102730
_publ_section_title
;
 Crystal structure of [m-2,2'-bis(1H-imidazolyl)ether-k2N:N']copper(II)
 dinitrate, [Cu(C10H14N4O)2](NO3)2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              501
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C20 H28 Cu N10 O8 '
_chemical_formula_sum            'C10 H14 Cu0.5 N5 O4'
_chemical_formula_weight         300.03
_chemical_melting_point          ?
_chemical_name_common
;
Crystal structure of poly{bis[(nitrato-<i>KO</i>)-<i>\m</i>
-2,2'-bis(1<i>H</i>-imidazolyl)ether-

<i>K^2^N:N</i>']copper(II)}, Cu(C~10~H~14~N~4~O)~2~(NO~3~)~2~
;
_chemical_name_systematic
;
Crystal structure of poly{bis[(nitrato-<i>KO</i>)-<i>\m</i>
-2,2'-bis(1<i>H</i>-imidazolyl)ether-

<i>K^2^N:N</i>']copper(II)}, Cu(C~10~H~14~N~4~O)~2~(NO~3~)~2~
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.822(5)
_cell_angle_beta                 65.822(5)
_cell_angle_gamma                60.286(5)
_cell_formula_units_Z            2
_cell_length_a                   8.811(5)
_cell_length_b                   8.822(5)
_cell_length_c                   10.366(5)
_cell_measurement_reflns_used    2839
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     635.3(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997) [6]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997) [5]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6163
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 1997).
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             311
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2839
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0811P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                2341
_reflns_number_total             2839
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            1267-3016.cff
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C10 H14 Cu0.50 N5 O4'
_cod_database_code               8102730