Alkynylselenolatoalkylidynes: [Mo(CSeCCR)(CO)2{HB(pzMe2)3}] (R = CMe3, SiMe3; pzMe2= 3,5-Dimethylpyrazol-1-yl)
Caldwell, Lorraine M.; Hill, Anthony F.; Rae, A. David; Willis, Anthony C.; Organometallics 27 (2008) 341–; doi:10.1021/om7008342

data_4070600
_publ_section_title
;
 Alkynylselenolatoalkylidynes:
 [Mo(&#xE5FC;CSeC&#xE5FC;CR)(CO)2{HB(pzMe2)3}] (R = CMe3, SiMe3; pzMe2=
 3,5-Dimethylpyrazol-1-yl)
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              341
_journal_paper_doi               10.1021/om7008342
_journal_volume                  27
_journal_year                    2008
_chemical_compound_source        local
_chemical_formula_moiety         'C53 H51 B Co2 Mo N6 O6 P2'
_chemical_formula_sum            'C53 H51 B Co2 Mo N6 O6 P2'
_chemical_formula_weight         1154.59
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-10-20
_audit_creation_method           CRYSTALS_ver_12.18
_audit_update_record
;
2006-10-20 - Report on C53 H51 B Co2 Mo N6 O6 P2
             by Anthony C. Willis
             for   Anthony F. Hill and Lorraine Caldwell

2006-10-23 - passes checkcif tests with major warnings

;
_cell_angle_alpha                90
_cell_angle_beta                 109.277(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.093(4)
_cell_length_b                   19.431(5)
_cell_length_c                   20.150(5)
_cell_measurement_reflns_used    492321
_cell_measurement_temperature    200
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     5209(2)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS (Watkin et al 2003)'
_computing_structure_refinement  'CRYSTALS (Watkin et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31582
_diffrn_reflns_theta_full        21.889
_diffrn_reflns_theta_max         23.041
_diffrn_reflns_theta_min         2.596
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.80
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0923
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         2607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2773
_refine_ls_R_factor_gt           0.1322
_refine_ls_shift/su_max          0.006543
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, 
(Carruthers & Watkin, 1979, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 1.18 0.0758 0.938 -0.0418 0.218 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1998
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1046
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                2607
_reflns_number_total             7148
_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.41
_oxford_diffrn_Wilson_scale      244.93
_oxford_refine_ls_scale          0.0738(3)
_oxford_structure_analysis_title '10200848 lmc42'
_cod_data_source_file            om7008342-file003.cif
_cod_data_source_block           lmc42
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4070600