Tetracarbonyl[1-phenyl-<i>N</i>-(2-pyridylmethylidene)ethylamine-<i>N</i>,<i>N</i>']molybdenum(0)
Alyea, Elmer C.; Ferguson, George; Jain, Vimal K.; Acta Crystallographica Section C 50 (1994) 854–857; doi:10.1107/S0108270194003197

data_2009753
_publ_section_title
Tetracarbonyl[1-phenyl-<i>N</i>-(2-pyridylmethylidene)ethylamine-<i>N</i>,<i>N</i>']molybdenum(0)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              854
_journal_page_last               857
_journal_paper_doi               10.1107/S0108270194003197
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C18 H14 Mo N2 O4 '
_chemical_formula_sum            'C18 H14 Mo N2 O4'
_chemical_formula_weight         418.26
_chemical_name_systematic
;
Tetracarbonyl[1-phenyl-N-(2-pyridylmethylidene)ethylamine-N,N']molybdenum(0)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.785(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.5889(17)
_cell_length_b                   13.752(3)
_cell_length_c                   9.7843(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      6.00
_cell_volume                     1789.9(5)
_computing_cell_refinement       'Enraf-Nonius CELDIM'
_computing_data_collection       'Enraf-Nonius CAD-4'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'Patterson heavy atom method and NRCVAX'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       '\q/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4050
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.74
_exptl_absorpt_correction_T_max  0.9934
_exptl_absorpt_correction_T_min  0.8395
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.23
_refine_ls_goodness_of_fit_obs   1.00
_refine_ls_hydrogen_treatment    'H atoms: C-H, N-H riding (0.95 \%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1978
_refine_ls_R_factor_all          0.025
_refine_ls_R_factor_obs          0.025
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.031
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          1978
_reflns_number_total             3896
_reflns_observed_criterion       Inet>3.0\s(Inet)
_cod_data_source_file            ab1177.cif
_cod_data_source_block           93-73vim
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0005F^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)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C18 H14 Mo N2 O4 '
_cod_database_code               2009753