An Mo~2~(CO)~4~ (Mo[tripleMo) Fragment Stabilized by a Tripod Ligand
Herbst-Irmer, R.; Egert, E.; Acta Crystallographica Section C 52 (1996) 2161–2164; doi:10.1107/S0108270196004076

data_2005372
_publ_section_title
;
 An Mo~2~(CO)~4~ (Mo[tripleMo) Fragment Stabilized by a Tripod Ligand
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2161
_journal_page_last               2164
_journal_paper_doi               10.1107/S0108270196004076
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C26 H46 Co2 Mo2 O22 P6'
_chemical_formula_weight         1206.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 102.44(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.651(1)
_cell_length_b                   23.910(3)
_cell_length_c                   27.883(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     8887.2(15)
_computing_cell_refinement       'profile-fitting program'
_computing_data_collection       'profile-fitting program (Clegg, 1981)'
_computing_data_reduction        'XLS (Sheldrick, 1987)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_refinement  'XLS (Sheldrick, 1987)'
_computing_structure_solution
'SHELXS86 (Sheldrick, 1985) using direct methods'
_diffrn_measurement_device       'Stoe-Siemens four-circle'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            16610
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.56
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   'empirical, \y scans (Sheldrick, 1990)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.08
_refine_ls_hydrogen_treatment    'H atoms riding, C-H 0.96\%A'
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         12743
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          12743
_reflns_number_total             15775
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            jz1119.cif
_cod_data_source_block           jz1119a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0002F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8887.2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005372