Isoselenocarbonyl complexes.
Cade, Ian A.; Hill, Anthony F.; McQueen, Caitlin M. A.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2000–2012; doi:10.1039/c8dt04947e

data_7048552
_publ_section_title
;
 Isoselenocarbonyl complexes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2000
_journal_page_last               2012
_journal_paper_doi               10.1039/c8dt04947e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C18 H22 B Mo N6 O2 Se, C8 H20 N'
_chemical_formula_sum            'C26 H42 B Mo N7 O2 Se'
_chemical_formula_weight         670.38
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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             09-06-22
_audit_creation_method           CRYSTALS_ver_12.85
_audit_update_record
;
2009-12-15 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                94.7874(15)
_cell_angle_beta                 94.4024(13)
_cell_angle_gamma                111.7729(11)
_cell_formula_units_Z            2
_cell_length_a                   9.9705(2)
_cell_length_b                   9.9833(2)
_cell_length_c                   16.6900(3)
_cell_measurement_reflns_used    46761
_cell_measurement_temperature    200
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2.55
_cell_volume                     1526.95(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 (LJ Farungia, 1997)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge 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       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39604
_diffrn_reflns_theta_full        30.054
_diffrn_reflns_theta_max         30.054
_diffrn_reflns_theta_min         2.657
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.25
_refine_diff_density_min         -1.64
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8731
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         8891
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.003445
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 0.00P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0842
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0842
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                6239
_reflns_number_total             8904
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.35
_oxford_diffrn_Wilson_scale      9.50
_oxford_refine_ls_r_factor_ref   0.0588
_oxford_refine_ls_scale          0.3823(3)
_oxford_reflns_number_all        8891
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '6221701 cmc15'
_cod_data_source_file            c8dt04947e2.cif
_cod_data_source_block           cade031
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048552--7048555.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C26 H42 B1 Mo1 N7 O2 Se1'
_cod_database_code               7048552