Bis[μ-bis(4-nitrophenyl)phosphato-κ^2^<i>O</i>:<i>O</i>']bis{[bis(2-pyridylmethyl)amine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''']copper(II)} diperchlorate acetonitrile hemisolvate
Butcher, Ray J.; Gultneh, Yilma; Allwar; Acta Crystallographica Section E 61 (2005) m818–m821; doi:10.1107/S160053680500992X

data_2205837
_publ_section_title
;Bis[\m-bis(4-nitrophenyl)phosphato-\k^2^<i>O</i>:<i>O</i>']bis{[bis(2-pyridylmethyl)amine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''']copper(II)}
 diperchlorate acetonitrile hemisolvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m818
_journal_page_last               m821
_journal_paper_doi               10.1107/S160053680500992X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu2 (C12 H8 N2 O8 P)2 (C12 H13 N3)2 ] (Cl O4)2 , 0.5C2 H3 N1'
_chemical_formula_moiety
'(C48 H40 Cu2 N10 O16 P2) , 2(Cl O4) , 0.5(C2 H3 N)'
_chemical_formula_sum            'C49 H41.5 Cl2 Cu2 N10.5 O24 P2'
_chemical_formula_weight         1421.35
_chemical_name_systematic
;
Bis[\m-bis(4-nitrophenyl) phosphato-\k^2^O:O']bis{[bis(2-pyridylmethyl)amine-
\k^3^N,N',N''']copper(II)} diperchlorate acetonitrile hemisolvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.91(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.167(6)
_cell_length_b                   14.150(4)
_cell_length_c                   32.116(7)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.6
_cell_measurement_theta_min      8.3
_cell_volume                     11778(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Sheldrick, 1997)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            10557
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0.15
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'SHELXTL (Sheldrick, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       chunk
_exptl_crystal_F_000             5784
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         10331
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.160
_refine_ls_R_factor_gt           0.065
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0626P)^2^+22.0028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.128
_refine_ls_wR_factor_ref         0.168
_reflns_number_gt                5104
_reflns_number_total             10331
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu6000.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      'C 2/c'
_cod_original_formula_sum        'C49 H41.50 Cl2 Cu2 N10.50 O24 P2'
_cod_database_code               2205837
_cod_database_fobs_code          2205837