Non-Coordination of the Dimethylamino Group in a Dinuclear Molybdenum Complex with the 1-[2-(Dimethylamino)ethyl]-2,3,4,5-tetramethylcyclopentadienyl Ligand
Stammler, H.-G.; Jutzi, P.; Neumann, B.; Kristen, M. O.; Acta Crystallographica Section C 51 (1995) 2496–2498; doi:10.1107/S0108270195006822

data_2004290
_publ_section_title
;
 Non-Coordination of the Dimethylamino Group in a Dinuclear Molybdenum
 Complex with the
 1-[2-(Dimethylamino)ethyl]-2,3,4,5-tetramethylcyclopentadienyl Ligand
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2496
_journal_page_last               2498
_journal_paper_doi               10.1107/S0108270195006822
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C30 H44 Mo2 N2 O4'
_chemical_formula_weight         688.55
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 115.87(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.561(2)
_cell_length_b                   16.723(4)
_cell_length_c                   10.536(3)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      2.4
_cell_volume                     1515.8(7)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'P3 Data Collection Program (Siemens, 1989)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    SHELXTL-Plus
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      178(2)
_diffrn_measurement_device       'Siemens P2~1~'
_diffrn_measurement_method       \w
_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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.1014
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3695
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 100
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_type   'semi-empirical via \y scans'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       irregular
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.503
_refine_diff_density_min         -1.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.009
_refine_ls_goodness_of_fit_obs   1.028
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.028
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_obs          0.0628
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0992P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2220
_refine_ls_wR_factor_obs         0.1482
_reflns_number_observed          1630
_reflns_number_total             3495
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1159.cif
_cod_data_source_block           CpMoCO22
_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_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1515.8(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004290