[μ-3-(8-Quinolyloxy)propanediyl]bis[dicarbonyl(η^5^-methoxycarbonylcyclopentadienyl)molybdenum(III)]
Guo, Ai-Ling; Zhao, Mei; Ma, Jian-Ping; Guo, Dian-Shun; Acta Crystallographica Section E 66 (2010) m383–m384; doi:10.1107/S1600536810007683

data_2225420
_publ_section_title
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 [\m-3-(8-Quinolyloxy)propanediyl]bis[dicarbonyl(\h^5^-methoxycarbonylcyclopentadienyl)molybdenum(III)]
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_journal_coeditor_code           BG2333
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m383
_journal_page_last               m384
_journal_paper_doi               10.1107/S1600536810007683
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mo2 (C12 H9 N O) (C7 H7 O2)2 (C O)4]'
_chemical_formula_moiety         'C30 H23 Mo2 N O9'
_chemical_formula_sum            'C30 H23 Mo2 N O9'
_chemical_formula_weight         733.37
_chemical_name_systematic
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[\m-3-(8-Quinolyloxy)propanediyl]bis[dicarbonyl(\h^5^-
methoxycarbonylcyclopentadienyl)molybdenum]
;
_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                 100.012(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7440(10)
_cell_length_b                   12.7189(16)
_cell_length_c                   28.630(3)
_cell_measurement_reflns_used    5150
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.634
_cell_measurement_theta_min      2.156
_cell_volume                     2777.0(6)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14074
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.9626
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plan
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+1.4813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                4445
_reflns_number_total             5071
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2333.cif
_cod_data_source_block           I
_cod_depositor_comments
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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      'P 21/c'
_cod_database_code               2225420
_cod_database_fobs_code          2225420