Crystal structure of (m-(bis(diphenylphosphino)ethane dioxide-kO,O')bis([2,3-f]-pyrazino-[1,10]phenanthroline-2,3-dicarbonitrile-kN,N')bis(dibromido)dicopper(II) — acetonitrile (1:2.5), [Cu2(C26H24P2O2)(C16H6N6)2Br4] · 2.5CH3CN
Zhong-Feng Li; Ye-Lan Xiao; Qi-Ming Qiu; Man-Hua Wu; Qiong-Hua Jin; Cun-Lin Zhang; Zeitschrift für Kristallographie - New Crystal Structures 227 (2012) 24–; doi:

data_8103271
_publ_section_title
;
 Crystal structure of (m-(bis(diphenylphosphino)ethane
 dioxide-kO,O')bis([2,3-f]-pyrazino-[1,10]phenanthroline-2,3-dicarbonitrile-kN,N')bis(dibromido)dicopper(II)
 --- acetonitrile (1:2.5), [Cu2(C26H24P2O2)(C16H6N6)2Br4] &#x00B7;
 2.5CH3CN
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              24
_journal_volume                  227
_journal_year                    2012
_chemical_formula_sum            'C63 H43.5 Br4 Cu2 N14.5 O2 P2'
_chemical_formula_weight         1544.28
_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                 119.995(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.63(3)
_cell_length_b                   9.6802(11)
_cell_length_c                   24.650(2)
_cell_measurement_reflns_used    3236
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.943
_cell_measurement_theta_min      2.276
_cell_volume                     6537(6)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15999
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    3.199
_exptl_absorpt_correction_T_max  0.4470
_exptl_absorpt_correction_T_min  0.3400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3068
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0652P)^2^+32.7978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                3330
_reflns_number_total             5782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3472.cff
_cod_data_source_block           110117g
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C63 H43.50 Br4 Cu2 N14.50 O2 P2'
_cod_database_code               8103271