Synthesis and characterization of a novel complex: Mo(CO)4[2-(2'pyridyl)quinoxaline]. An insight based on experimental and theoretical data
Veroni, Irene; Rontoyianni, Aliki; Mitsopoulou, Christiana A.; Dalton Transactions  (2003) 255–; doi:10.1039/b208769c

data_7012214
_publ_section_title
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 Synthesis and characterization of a novel complex:
 Mo(CO)4[2-(2'pyridyl)quinoxaline]. An insight based on experimental
 and theoretical data
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              255
_journal_paper_doi               10.1039/b208769c
_journal_year                    2003
_chemical_formula_sum            'C17 H9 Mo N3 O4'
_chemical_formula_weight         415.21
_chemical_name_systematic
; 
? 
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.604(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.621(4)
_cell_length_b                   16.748(7)
_cell_length_c                   10.343(4)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      20
_cell_volume                     1626.4(12)
_computing_cell_refinement       'Single crystal 1.2(Crystal Logic)'
_computing_data_collection       'Single crystal 1.2(Crystal Logic)'
_computing_data_reduction        'Reduce(UCLA crystallographic package)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Syntex 4 circle diffractometer'
_diffrn_measurement_method       &#x00E8;-2&#x00E8;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2458
_diffrn_reflns_theta_full        58.50
_diffrn_reflns_theta_max         58.50
_diffrn_reflns_theta_min         5.12
_diffrn_standards_decay_%        -10.1
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  35min
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.854
_exptl_absorpt_correction_type   'not measured'
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0920P)^2^+2.6868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                2182
_reflns_number_total             2310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208769c.txt
_cod_data_source_block           mits
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0920P)^2^+2.6868P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0920P)^2^+2.6868P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7012214