Bis[μ-bis(4-nitrophenyl) phosphato-κ^2^<i>O</i>:<i>O</i>]bis[(4,4'-dimethyl-2,2'-bipyridine)nitratocopper(II)]
Deschamps, Jeffrey R.; Hartshorn, Christopher M.; Chang, Eddie L.; Acta Crystallographica Section E 58 (2002) m606–m608; doi:10.1107/S1600536802017671

data_2201496
_publ_section_title
;Bis[\m-bis(4-nitrophenyl)
 phosphato-\k^2^<i>O</i>:<i>O</i>]bis[(4,4'-dimethyl-2,2'-bipyridine)nitratocopper(II)]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m606
_journal_page_last               m608
_journal_paper_doi               10.1107/S1600536802017671
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu2 (C12 H8 N2 O8 P)2 (C12 H12 N2)2 (N O3)2]'
_chemical_formula_moiety         'C48 H40 Cu2 N10 O22 P2'
_chemical_formula_sum            'C48 H40 Cu2 N10 O22 P2'
_chemical_formula_weight         1297.92
_chemical_name_systematic
;
Bis[\m-bis(4-nitrophenyl)
phosphate-\k^2^O:O]bis[(4,4'-dimethyl-2,2'-bipyridine)nitratocopper(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
_cell_angle_alpha                96.159(5)
_cell_angle_beta                 96.421(7)
_cell_angle_gamma                113.044(4)
_cell_formula_units_Z            1
_cell_length_a                   10.9572(5)
_cell_length_b                   11.5226(6)
_cell_length_c                   12.0697(11)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.72
_cell_volume                     1374.33(17)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4685
_diffrn_reflns_theta_full        58.09
_diffrn_reflns_theta_max         58.09
_diffrn_reflns_theta_min         3.74
_diffrn_standards_decay_%        'random variation of 2%'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.289
_exptl_absorpt_correction_T_max  0.8560
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Bruker, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.255
_refine_ls_extinction_coef       0.00044(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         3829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0358P)^2^+1.4102P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                3333
_reflns_number_total             3829
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6003.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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

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.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1374.32(16)
_cod_database_code               2201496
_cod_database_fobs_code          2201496