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_7017089
_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         'C34 H48 Mo4 N16 O4, 6(B F4), 8(C2 H3 N)'
_chemical_formula_sum            'C50 H72 B6 F24 Mo4 N24 O4'
_chemical_formula_weight         1977.94
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             9-Jun-11
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record
;
9-Jun-11 Updated by the Author E.H.
Text writing by E.H.
Checkcif OK
9-Jun-11 Updated by the Author E.H.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.7229(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.9896(4)
_cell_length_b                   18.3686(5)
_cell_length_c                   15.5071(4)
_cell_measurement_reflns_used    9252
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      1.72
_cell_volume                     4264.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_molecular_graphics    'PLATON (Spek, 2010)'
_computing_publication_material  'PLATON (Spek, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0094
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            82672
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         7880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+5.3086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                7572
_reflns_number_total             7880
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt11249j.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7017089