Structure of tetracarbonyl[<i>N</i>,<i>N</i>,<i>N'</i>,<i>N'</i>-tetramethylethylenediamine-<i>N</i>,<i>N'</i>]molybdenum(0)
Bakar, M. A.; Fun, H.-K.; Chinnakali, K.; Teoh, S.-G.; Shawkataly, O. B.; Lopez, F. M.; Acta Crystallographica Section C 49 (1993) 582–584; doi:10.1107/S0108270192010096

data_2001905
_publ_section_title
;Structure of
 tetracarbonyl[<i>N</i>,<i>N</i>,<i>N'</i>,<i>N'</i>-tetramethylethylenediamine-<i>N</i>,<i>N'</i>]molybdenum(0)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              582
_journal_page_last               584
_journal_paper_doi               10.1107/S0108270192010096
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C10 H16 Mo N2 O4'
_chemical_formula_weight         324.2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'SHELXTL/PC (Siemens, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 92.23(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.409(3)
_cell_length_b                   12.087(4)
_cell_length_c                   13.650(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      7.5
_cell_volume                     1386.3(8)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3334
_diffrn_reflns_theta_max         55.0
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      1.540
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.68
_exptl_crystal_size_min          0.66
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.67
_refine_ls_goodness_of_fit_obs   1.00
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2811
_refine_ls_R_factor_obs          0.0296
_refine_ls_shift/esd_max         0.297
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0/[\s^2^(F)+0.0017F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0459
_reflns_number_observed          2811
_reflns_number_total             3134
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            li1027.cif
_cod_data_source_block           li1027_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1.0/[\s^2^(F)+0.0017F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1.0/[\s^2^(F)+0.0017F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C10 H16 Mo1 N2 O4'
_cod_database_code               2001905