Neutral metallacyclic rotors.
Sathiyendiran, Malaichamy; Wu, Jing-Yun; Velayudham, Murugesan; Lee, Gene-Hsiang; Peng, Shie-Ming; Lu, Kuang-Lieh; Chemical communications (Cambridge, England) 34 (2009) 3795–3797; doi:10.1039/b901535c

data_7104560
_publ_section_title
;
 Neutral metallacyclic rotors.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3795
_journal_page_last               3797
_journal_paper_doi               10.1039/b901535c
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         '[Re2(CO)6(C14H6O4)(C14H14N4)] (C3H6O)'
_chemical_formula_sum            'C37 H26 N4 O11 Re2'
_chemical_formula_weight         1075.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 98.913(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.3424(8)
_cell_length_b                   20.9297(7)
_cell_length_c                   7.9283(3)
_cell_measurement_reflns_used    3062
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.84
_cell_measurement_theta_min      2.60
_cell_volume                     3662.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART ApexCCD area detector'
_diffrn_measurement_method       '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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17827
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    6.670
_exptl_absorpt_correction_T_max  0.6174
_exptl_absorpt_correction_T_min  0.4150
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.743
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4325
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+2.4256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                3497
_reflns_number_total             4325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901535c.txt
_cod_data_source_block           ic10052
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7104560