Dicarboxylate-bridged (Mo(2))(n) (n = 2, 3, 4) paddle-wheel complexes: potential intermediate building blocks for metal-organic frameworks.
Köberl, Mathias; Cokoja, Mirza; Bechlars, Bettina; Herdtweck, Eberhardt; Kühn, Fritz E; Dalton transactions (Cambridge, England : 2003) 40 (2011) 11490–11496; doi:10.1039/c1dt11249j

data_7017090
_publ_section_title
;
 Dicarboxylate-bridged (Mo(2))(n) (n = 2, 3, 4) paddle-wheel complexes:
 potential intermediate building blocks for metal-organic frameworks.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11490
_journal_page_last               11496
_journal_paper_doi               10.1039/c1dt11249j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C36 H48 Mo4 N12 O8, 4(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C40 H54 B4 F16 Mo4 N14 O8'
_chemical_formula_weight         1589.97
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             26-Apr-11
_audit_creation_method           SHELXL-97
_audit_update_record
;
26-Apr-11 Updated by the Author B.B.
Text writing by B.B.
Checkcif OK
;
_cell_angle_alpha                89.095(2)
_cell_angle_beta                 86.007(2)
_cell_angle_gamma                64.711(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6698(4)
_cell_length_b                   10.7944(5)
_cell_length_c                   15.1873(6)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.34
_cell_volume                     1577.52(12)
_computing_cell_refinement       'SAINT (Bruker 2008b)'
_computing_data_collection       'APEXII Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker 2008b)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'DIAMOND (Brandenburg, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean '16 #8 for binned mode'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi-and omega-rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0223
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27873
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.8577
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         6159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+1.8880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                5979
_reflns_number_total             6159
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1dt11249j.txt
_cod_data_source_block           4
_cod_original_cell_volume        1577.52(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017090