First selenium-capped carbonyltrichromium complex [Se2Cr3(CO)10]2−: a novel Cr3 ring cluster
Shieh, Minghuey; Ho, Li-Fang; Jang, Li-Fing; Ueng, Chuen-Her; Peng, Shie-Ming; Liu, Yi-Huang; Chemical Communications  (2001) 1014–; doi:10.1039/b101283p

data_7114949
_publ_section_title
;
 First selenium-capped carbonyltrichromium complex
 [Se2Cr3(CO)10]2&#x2212;: a novel Cr3 ring cluster
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              1014
_journal_paper_doi               10.1039/b101283p
_journal_year                    2001
_chemical_formula_moiety         'C10 Cr3 N2 O10 Se2 . 2 C8 H20 N '
_chemical_formula_sum            'C26 H40 Cr3 N2 O10 Se2'
_chemical_formula_weight         854.51
_chemical_name_systematic        ?
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.607(3)
_cell_length_b                   24.591(8)
_cell_length_c                   15.941(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.10
_cell_measurement_theta_min      10.20
_cell_volume                     3374.0(18)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1656
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         0.00
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.16
_exptl_absorpt_correction_T_max  0.4937
_exptl_absorpt_correction_T_min  0.4244
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.72
_refine_ls_goodness_of_fit_obs   2.33
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         903
_refine_ls_R_factor_all          0.132
_refine_ls_R_factor_obs          0.059
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.049
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          904
_reflns_number_total             1656
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            b101283p.txt
_cod_data_source_block           Complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C mcm'
_cod_original_formula_sum        'C26 H40 Cr3 N2 O10 Se2 '
_cod_database_code               7114949