Alkynyl Selenolate Complexes of Iron, Nickel, and Molybdenum
Caldwell, Lorraine M.; Hill, Anthony F.; Hulkes, Alexander G.; McQueen, Caitlin M. A.; White, Andrew J. P.; Williams, David J.; Organometallics 29 (2010) 6350–; doi:10.1021/om100694f

data_4066897
_publ_section_title
;
 Alkynyl Selenolate Complexes of Iron, Nickel, and Molybdenum
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6350
_journal_paper_doi               10.1021/om100694f
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C32 H27 Ni P Se, 2(C H Cl3)'
_chemical_formula_sum            'C34 H29 Cl6 Ni P Se'
_chemical_formula_weight         818.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.60(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.164(6)
_cell_length_b                   17.521(6)
_cell_length_c                   15.348(10)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      10.01
_cell_measurement_theta_min      5.17
_cell_volume                     3669(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.1168
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4661
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        18.47
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.024
_exptl_absorpt_correction_T_max  0.8988
_exptl_absorpt_correction_T_min  0.4781
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
 Siemens XPREP
;
_exptl_crystal_colour            Orange/red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.83
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         4442
_refine_ls_number_restraints     296
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0777P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                2684
_reflns_number_total             4442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100694f_si_003.cif
_cod_data_source_block           1
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4066897