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_4070599
_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 H53 B Co2 Mo N6 O6 P2 Se'
_chemical_formula_sum            'C53 H53 B Co2 Mo N6 O6 P2 Se'
_chemical_formula_weight         1235.57
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-11-06
_audit_creation_method           CRYSTALS_ver_12.18
_audit_update_record
;
2006-11-06 - Report on C53 H53 B Co2 Mo N6 O6 P2 Se
             by Anthony C. Willis
             for   Anthony F. Hill and Lorraine Caldwell

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

;
_cell_angle_alpha                87.1080(12)
_cell_angle_beta                 81.2931(17)
_cell_angle_gamma                84.9957(15)
_cell_formula_units_Z            2
_cell_length_a                   9.1891(2)
_cell_length_b                   12.9671(4)
_cell_length_c                   23.1494(6)
_cell_measurement_reflns_used    68759
_cell_measurement_temperature    200
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.6
_cell_volume                     2714.26(13)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.08
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40565
_diffrn_reflns_theta_full        25.073
_diffrn_reflns_theta_max         25.073
_diffrn_reflns_theta_min         2.642
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         6081
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.002037
_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: 
 0.936 0.565 0.707 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0721
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0527
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                6081
_reflns_number_total             9597
_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.12
_oxford_diffrn_Wilson_scale      45.39
_oxford_refine_ls_scale          0.1812(9)
_oxford_structure_analysis_title '11031525 lmc53'
_cod_data_source_file            om7008342-file002.cif
_cod_data_source_block           lmc53
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        2714.26(12)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4070599