<i>trans</i>-Dibromobis(phenazine)copper(II)
Maniukiewicz, Waldemar; Bukowska-Strzyżewska, Maria; Sadowska, Maja; Acta Crystallographica Section E 60 (2004) m73–m75; doi:10.1107/S1600536803027703

data_2203073
_publ_section_title
;
 <i>trans</i>-Dibromobis(phenazine)copper(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m73
_journal_page_last               m75
_journal_paper_doi               10.1107/S1600536803027703
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu Br2 (C12 H8 N2)2]'
_chemical_formula_moiety         'C24 H16 Br2 Cu N4'
_chemical_formula_structural     '[Cu Br2 (C12 H8 N2)2]'
_chemical_formula_sum            'C24 H16 Br2 Cu N4'
_chemical_formula_weight         583.76
_chemical_name_common            '[CuBr~2~(C~12~H~8~N~2~)~2~]'
_chemical_name_systematic
;
Trans-dibromobis(phenazine)copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 102.04(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.688(2)
_cell_length_b                   9.331(2)
_cell_length_c                   12.034(2)
_cell_measurement_reflns_used    1534
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      3.6
_cell_volume                     1063.9(4)
_computing_cell_refinement
'CrysAlis RED (UNIL IC & Oxford Diffraction, 2001)'
_computing_data_collection
'CrysAlis CCD (UNIL IC & Oxford Diffraction, 2001) '
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97  (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kuma KM4-CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'CX-Mo12x0.4-S Seifert Mo Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12944
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  'every 30 frames'
_diffrn_standards_number         '2 standard frames'
_exptl_absorpt_coefficient_mu    4.802
_exptl_absorpt_correction_T_max  0.49650
_exptl_absorpt_correction_T_min  0.23622
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_meas      1.80(3)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       Plate
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.552
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0405P)^2^+0.2911P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                2138
_reflns_number_total             2439
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6013.cif
_cod_data_source_block           I
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2203073
_cod_database_fobs_code          2203073