The first oxalate-bridged one-dimensional polymer containing Mo dimers with single metal‒metal bonds. Syntheses and structures of (MeNC5H5)2n[Mo2O4(C2O4)Cl2]n and (3-MePyH)2n[Mo2O4(C2O4)Cl2]n
Barbara Modec; Jurij V. Brenčič; Darko Dolenc; Jon Zubieta; J. Chem. Soc., Dalton Trans.  (2002) 4582–4586; doi:10.1039/b207544j

data_7012116
_publ_section_title
;
 The first oxalate-bridged one-dimensional polymer containing Mo dimers
 with single metal--metal bonds. Syntheses and structures of
 (MeNC5H5)2n[Mo2O4(C2O4)Cl2]n and (3-MePyH)2n[Mo2O4(C2O4)Cl2]n
;
_journal_issue                   24
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4582
_journal_page_last               4586
_journal_paper_doi               10.1039/b207544j
_journal_year                    2002
_chemical_formula_sum            'C14 H16 Cl2 Mo2 N2 O8'
_chemical_formula_weight         603.07
_chemical_name_systematic
; 
3-methylpyridinium dichlorooxalatotetraoxodimolybdate(V)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.9510(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1863(2)
_cell_length_b                   9.4007(2)
_cell_length_c                   12.6223(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1910.39(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4171
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0208
_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^)+(0.0165P)^2^+6.5902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                2030
_reflns_number_total             2185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207544j.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        1910.39(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7012116