<i>fac</i>-Tricarbonyl[bis(2-pyridylmethyl) ether-<i>N</i>,<i>O</i>,<i>N</i>']molybdenum(0)
Nanty, Dominique; Laurent, Marc; Khan, Masood A.; Ashby, Michael T.; Acta Crystallographica Section C 56 (2000) 35–36; doi:10.1107/S0108270199012123

data_2010516
_publ_section_title
;
 <i>fac</i>-Tricarbonyl[bis(2-pyridylmethyl)
 ether-<i>N</i>,<i>O</i>,<i>N</i>']molybdenum(0)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              35
_journal_page_last               36
_journal_paper_doi               10.1107/S0108270199012123
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         '[Mo(C12 H12 N2 O)(CO)3 ]'
_chemical_formula_sum            'C15 H12 Mo N2 O4'
_chemical_formula_weight         380.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.8640(10)
_cell_length_b                   13.3390(10)
_cell_length_c                   16.4640(10)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      24.964
_cell_measurement_theta_min      10.606
_cell_volume                     3044.7(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens 1994a)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens 1994b)'
_diffrn_ambient_temperature      198(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0216
_diffrn_reflns_av_sigmaI/netI    .0278
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3376
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        6.69
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .880
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .24
_refine_diff_density_max         .398
_refine_diff_density_min         -.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          .0342
_refine_ls_R_factor_gt           .0243
_refine_ls_shift/esd_mean        .002
_refine_ls_shift/su_max          .010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0289P)^2^+0.7814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0681
_refine_ls_wR_factor_ref         .0606
_reflns_number_gt                2196
_reflns_number_total             2660
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            da1090.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0289P)^2^+0.7814P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0289P)^2^+0.7814P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2010516
_cod_database_fobs_code          2010516