Mo~4~(η^3^-allyl)~4~Cl~2~(OH)~2~(CO)~8~: the first cubane-type Mo^2+^ organometallic complex with μ~3~-OH and μ~3~-Cl bridges
Amarante, Tatiana R.; Gonçalves, Isabel S.; Almeida Paz, Filipe A.; Acta Crystallographica Section C 65 (2009) m168–m170; doi:10.1107/S0108270109009512

data_2017027
_publ_section_title
;
 Mo~4~(\h^3^-allyl)~4~Cl~2~(OH)~2~(CO)~8~: the first cubane-type Mo^2+^
 organometallic complex with \m~3~-OH and \m~3~-Cl bridges
;
_journal_coeditor_code           BG3094
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m168
_journal_page_last               m170
_journal_paper_doi               10.1107/S0108270109009512
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Mo4 (C3 H5)4 Cl2 (O H)2 (C O)8], C4 H8 O, C13 H8 O'
_chemical_formula_moiety         'C20 H22 Cl2 Mo4 O10, C13 H8 O, C4 H8 O'
_chemical_formula_sum            'C37 H38 Cl2 Mo4 O12'
_chemical_formula_weight         1129.33
_chemical_name_systematic
;
di-\m~3~-chlorido-di-\m~3~-hydroxido-tetrakis[(\h^3^-
allyl)dicarbonylmolybdenum(II)]--9-fluorenone--tetrahydrofuran (1/1/1)
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.133(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   46.383(3)
_cell_length_b                   10.3975(6)
_cell_length_c                   17.3531(12)
_cell_measurement_reflns_used    6231
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.40
_cell_volume                     8115.5(9)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker X8 KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f'
_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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45728
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_correction_T_min  0.9181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.691
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         9024
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0279P)^2^+4.2522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                6026
_reflns_number_total             9024
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3094.cif
_cod_data_source_block           I
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 

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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 
;
_cod_original_cell_volume        8115.6(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017027
_cod_database_fobs_code          2017027