Poly[bis{μ~2~-4-[3,5-bis(pyridin-4-yl)phenyl]pyridine}nona-μ~2~-oxido-tetraoxidocopper(II)tetramolybdenum(VI)]
Liu, Hou-Ting; Lu, Jing; Acta Crystallographica Section C 68 (2012) m329–m332; doi:10.1107/S0108270112043648

data_2018723
_publ_section_title
;
 Poly[bis{\m~2~-4-[3,5-bis(pyridin-4-yl)phenyl]pyridine}nona-\m~2~-oxido-tetraoxidocopper(II)tetramolybdenum(VI)]
;
_journal_coeditor_code           SF3184
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m329
_journal_page_last               m332
_journal_paper_doi               10.1107/S0108270112043648
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu Mo4 O13 (C21 H15 N3)2]'
_chemical_formula_moiety         'C42 H30 Cu Mo4 N6 O13'
_chemical_formula_sum            'C42 H30 Cu Mo4 N6 O13'
_chemical_formula_weight         1274.02
_chemical_name_systematic
;
Poly[bis{\m~2~-4-[3,5-bis(pyridin-4-yl)phenyl]pyridine}nona-\m~2~-oxido-
tetraoxidocopper(II)tetramolybdenum(VI)]
;
_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                78.3690(10)
_cell_angle_beta                 83.065(2)
_cell_angle_gamma                76.5010(10)
_cell_formula_units_Z            1
_cell_length_a                   8.1756(4)
_cell_length_b                   9.3263(4)
_cell_length_c                   13.8965(8)
_cell_measurement_reflns_used    3268
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5879
_cell_measurement_theta_min      2.5646
_cell_volume                     1006.13(9)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART'
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6181
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.811
_exptl_absorpt_correction_T_max  0.8396
_exptl_absorpt_correction_T_min  0.4962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             625
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.561
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0209P)^2^+1.7942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                3099
_reflns_number_total             3545
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            sf3184.cif
_cod_data_source_block           I
_cod_database_code               2018723
_cod_database_fobs_code          2018723