Crystal structure of dinitratobis(2,4-dibromo-6-((2-(dimethylamino)ethylimino)methyl)phenolato)copper(II), Cu(C11H14Br2ON2)2(NO3)2
Wu Chen; Xiongwei Dong; Weiyu Wu; Banfeng Ruan; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 741–; doi:

data_8102833
_publ_section_title
;
 Crystal structure of
 dinitratobis(2,4-dibromo-6-((2-(dimethylamino)ethylimino)methyl)phenolato)copper(II),
 Cu(C11H14Br2ON2)2(NO3)2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              741
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C22 H28 Br4 Cu N6 O8'
_chemical_formula_sum            'C22 H28 Br4 Cu N6 O8'
_chemical_formula_weight         887.68
_chemical_name_systematic
; 
Diaquabis(2,4-dibromo-6-((2-(dimethylamino)ethylimino)methyl)-
phenolato)copper(II), 
Cu(C~7~H~3~Br~2~O)~2~(C~4~H~11~N~2)~2~(N~O~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                66.623(4)
_cell_angle_beta                 89.525(5)
_cell_angle_gamma                63.226(4)
_cell_formula_units_Z            2
_cell_length_a                   12.144(4)
_cell_length_b                   12.722(4)
_cell_length_c                   12.804(4)
_cell_measurement_reflns_used    5506
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      2.32
_cell_volume                     1585.7(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17021
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    5.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6460
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0518P)^2^+0.6975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                4758
_reflns_number_total             6460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3159.cff
_cod_data_source_block           090102dm
_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 
;
_cod_original_cell_volume        1585.6(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102833