Poly[tetra-μ~2~-aqua-diaqua-μ~2~-chlorido-di-μ~2~-oxo-dioxo[μ~7~-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-(propane-1,2-diyldinitrilo)tetraacetato]dimolybdenum(V)trisodium(I)]
Zhen-Hua Dang; Jun Zhao; Yong-Jing Wang; Ya-Zhen Ye; Li Xu; Acta Crystallographica Section E 63 (2007) m2106–m2106; doi:10.1107/S1600536807021769

data_2214509
_publ_section_title
Poly[tetra-\m~2~-aqua-diaqua-\m~2~-chlorido-di-\m~2~-oxo-dioxo[\m~7~-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-(propane-1,2-diyldinitrilo)tetraacetato]dimolybdenum(V)trisodium(I)]
_journal_coeditor_code           BI2185
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2106
_journal_page_last               m2106
_journal_paper_doi               10.1107/S1600536807021769
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Na3 Mo2 (C11 H14 N2 O8) Cl O4 (H2 O)6]'
_chemical_formula_moiety         'C11 H26 Cl Mo2 N2 Na3 O18'
_chemical_formula_sum            'C11 H26 Cl Mo2 N2 Na3 O18'
_chemical_formula_weight         770.64
_chemical_name_systematic
;Poly[tetra-\m~2-aqua-diaqua-\m~2~-chlorido-di-\m~2~-oxo-dioxo[\m~7~-N,N,N',N'-
(propane-1,2-diyldinitrilo)tetraacetato]dimolybdenum(V)trisodium(I)]
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 97.262(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.419(3)
_cell_length_b                   10.443(3)
_cell_length_c                   25.409(9)
_cell_measurement_reflns_used    3223
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.42
_cell_volume                     2479.2(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury70 CCD'
_diffrn_measurement_method       \w
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9442
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.602
_refine_ls_abs_structure_details 'Flack (1983), 1408 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4257
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0125P)^2^+3.2472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                3894
_reflns_number_total             4257
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2185.cif
_cod_data_source_block           I
_cod_original_cell_volume        2479.2(15)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2214509
_cod_database_fobs_code          2214509