Bis(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)bis(2,4,6-trinitrophenolato-κ^2^<i>O</i>^1^,<i>O</i>^2^)copper(II)
Li, Bai-Yu; Tong, Jun-Feng; Dong, Wen-Kui; Yao, Jian; Wu, Jian-Chao; Acta Crystallographica Section E 65 (2009) m1–; doi:10.1107/S1600536808039846

data_2220520
_publ_section_title
Bis(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)bis(2,4,6-trinitrophenolato-\k^2^<i>O</i>^1^,<i>O</i>^2^)copper(II)
_journal_coeditor_code           HG2446
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1
_journal_paper_doi               10.1107/S1600536808039846
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C6 H2 N3 O7)2 (C3 H7 N O)2]'
_chemical_formula_moiety         'C18 H18 Cu N8 O16'
_chemical_formula_sum            'C18 H18 Cu N8 O16'
_chemical_formula_weight         665.94
_chemical_name_systematic
;Bis(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)bis(2,4,6-trinitrophenolato-
\k^2^<i>O</i>^1^,<i>O</i>^2^)copper(II)
;
_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                73.9450(10)
_cell_angle_beta                 88.796(2)
_cell_angle_gamma                87.968(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0620(10)
_cell_length_b                   8.3361(11)
_cell_length_c                   9.8429(14)
_cell_measurement_reflns_used    2174
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.446
_cell_measurement_theta_min      2.544
_cell_volume                     635.25(15)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3320
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.7624
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             339
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.361
_refine_ls_extinction_coef       0.141(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0302
_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^)+(0.036P)^2^+0.273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                1973
_reflns_number_total             2198
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2446.cif
_cod_data_source_block           I
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2220520
_cod_database_fobs_code          2220520