A two-dimensional copper(II) molybdate, [{Cu~2~(tpyprz)}Mo~8~O~26~] (tpyprz is 2,3,5,6-tetra-2-pyridyl-1,4-dihydropyrazine)
Zubieta, Jon; Armatas, N. Gabriel; Acta Crystallographica Section E 63 (2007) m1924–m1924; doi:10.1107/S1600536807027390

data_2214072
_publ_section_title
;
 A two-dimensional copper(II) molybdate, [{Cu~2~(tpyprz)}Mo~8~O~26~]
 (tpyprz is 2,3,5,6-tetra-2-pyridyl-1,4-dihydropyrazine)
;
_journal_coeditor_code           BR2040
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1924
_journal_page_last               m1924
_journal_paper_doi               10.1107/S1600536807027390
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 Mo8 O26 (C24 H16 N6)]'
_chemical_formula_moiety         'C12 H8 Cu Mo4 N3 O13'
_chemical_formula_structural     '[Cu2 Mo8 O26 (C24 H16 N6)]'
_chemical_formula_sum            'C12 H8 Cu Mo4 N3 O13'
_chemical_formula_weight         849.51
_chemical_name_systematic
;
poly[\m~2~-2,3,5,6-tetra-2-pyridyl-1,4-dihydropyrazine-\m-
hexacosaoxidooctamolybdato-dicopper(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.380(8)
_cell_angle_beta                 76.815(9)
_cell_angle_gamma                65.419(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9920(7)
_cell_length_b                   10.0882(7)
_cell_length_c                   11.1708(8)
_cell_measurement_reflns_used    4896
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.89
_cell_volume                     989.75(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 1997b) and CrystalMaker (CrystalMaker Software
2007)
;
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10578
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0.001
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.598
_exptl_absorpt_correction_T_max  0.6328
_exptl_absorpt_correction_T_min  0.4789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.894
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0291P)^2^+2.178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                4307
_reflns_number_total             4896
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2040.cif
_cod_data_source_block           I
_cod_original_cell_volume        989.75(12)
_cod_database_code               2214072
_cod_database_fobs_code          2214072