Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(I) chloridobis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) hexacosaoxidooctamolybdate(VI) dihydrate
Wen-Ju Wang; Lin Xu; Acta Crystallographica Section E 63 (2007) m1993–m1994; doi:10.1107/S1600536807030450

data_2214420
_publ_section_title
;
 Bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(I)
 chloridobis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
 hexacosaoxidooctamolybdate(VI) dihydrate
;
_journal_coeditor_code           WM2120
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1993
_journal_page_last               m1994
_journal_paper_doi               10.1107/S1600536807030450
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu Cl (C12 H8 N2)2]2 [Cu (C12 H8 N2)2]2 [Mo8 O26], 2H2 O'
_chemical_formula_moiety
;
2(C24 H16 Cl1 Cu1 N4 +), 2(C24 H16 Cu1 N4 +), Mo8 O26 4-, 2(H2 O)
;
_chemical_formula_sum            'C96 H68 Cl2 Cu4 Mo8 N16 O28'
_chemical_formula_weight         2986.29
_chemical_name_systematic
;
Bis(1,10-phenanthroline-\k^2^N,N')copper(I)
chloridobis(1,10-phenanthroline-\k^2^N,N')copper(II)
hexacosaoxidooctamolybdate(VI) dihydrate
;
_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                101.115(4)
_cell_angle_beta                 91.514(3)
_cell_angle_gamma                95.880(3)
_cell_formula_units_Z            1
_cell_length_a                   12.442(2)
_cell_length_b                   13.604(2)
_cell_length_c                   14.902(3)
_cell_measurement_reflns_used    13762
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.80
_cell_volume                     2459.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD APEXII'
_diffrn_measurement_method       '\w and \f'
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21242
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.970
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1466
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.611
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         9614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0315P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                7435
_reflns_number_total             9614
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2120.cif
_cod_data_source_block           I
_cod_database_code               2214420
_cod_database_fobs_code          2214420