Isoselenocarbonyls via acetylenic C‒Se activation
Caldwell, Lorraine M.; Hill, Anthony F.; Wagler, Jörg; Willis, Anthony C.; Dalton Transactions  (2008) 3538–3541; doi:10.1039/b807731m

data_7004471
_publ_section_title
;
 Isoselenocarbonyls via acetylenic C--Se activation
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              3538
_journal_page_last               3541
_journal_paper_doi               10.1039/b807731m
_journal_year                    2008
_chemical_compound_source        local
_chemical_formula_moiety         'C60 H61 B Mo N6 O2 P2 Pt Se'
_chemical_formula_sum            'C60 H61 B Mo N6 O2 P2 Pt Se'
_chemical_formula_weight         1340.93
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-08-24
_audit_creation_method           CRYSTALS_ver_12.18
_audit_update_record
;
2006-08-24 - Report on C60 H61 B Mo N6 O2 P2 Pt Se
by Anthony C. Willis
for Anthony F. Hill and Lorraine Caldwell

2006-08-25 - passes checkcif tests with minor warnings

;
_cell_angle_alpha                90
_cell_angle_beta                 98.6699(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.2562(5)
_cell_length_b                   12.3965(2)
_cell_length_c                   37.3364(7)
_cell_measurement_reflns_used    329860
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     11556.0(4)
_computing_cell_refinement       'Denzo/Scalepack '
_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 '
_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 0.998
_diffrn_measured_fraction_theta_max 0.990
_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  0.061
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            88179
_diffrn_reflns_theta_full        27.072
_diffrn_reflns_theta_max         27.624
_diffrn_reflns_theta_min         2.774
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.368
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5344
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0980
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         7481
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.003401
_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:
0.931 0.161 0.776
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0368
_refine_ls_wR_factor_gt          0.0265
_refine_ls_wR_factor_ref         0.0265
_reflns_limit_h_max              32
_reflns_limit_h_min              -32
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              48
_reflns_limit_l_min              0
_reflns_number_gt                7481
_reflns_number_total             13327
_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.36
_oxford_diffrn_Wilson_scale      408.39
_oxford_refine_ls_scale          0.05240(4)
_oxford_structure_analysis_title '8221650 lmc50'
_cod_data_source_file            b807731m.txt
_cod_data_source_block           lmc50
_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 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               7004471