An isomeric pair of fluoride-bridged cyclic dimolybdenum triads.
Cotton, F. Albert; Liu, Chun Y.; Murillo, Carlos A.; Zhao, Qinliang; Inorganic chemistry 45 (2006) 9480–9486; doi:10.1021/ic061525g

data_4350588
_publ_section_title
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 An isomeric pair of fluoride-bridged cyclic dimolybdenum triads.
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_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9480
_journal_page_last               9486
_journal_paper_doi               10.1021/ic061525g
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C98 H108 Cl4 F6 Mo6 N12 O12'
_chemical_formula_sum            'C98 H108 Cl4 F6 Mo6 N12 O12'
_chemical_formula_weight         2477.40
_chemical_name_common            '[Mo2(DAniF)2]3F6,2CH2Cl2,C6H14'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 90.387(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.152(10)
_cell_length_b                   16.360(6)
_cell_length_c                   26.445(11)
_cell_measurement_reflns_used    7476
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.53
_cell_volume                     10449(7)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w-scan
_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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40972
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.9138
_exptl_absorpt_correction_T_min  0.7794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.937
_refine_diff_density_rms
'0.130 =============the end of compound 3==================='
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         13645
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0205P)^2^+175.9918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.2074
_reflns_number_gt                9080
_reflns_number_total             13645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061525gsi20060814_103725.cif
_cod_data_source_block           xl
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4350588