Di-μ-chloro-bis[(η^5^-cyclopentadienyl)nitrosylmolybdenum]
Christensen, Nancy J.; Legzdins, Peter; Trotter, James; Yee, Vivien C.; Acta Crystallographica Section C 50 (1994) 1558–1559; doi:10.1107/S0108270194005755

data_2010093
_publ_section_title
;
 Di-\m-chloro-bis[(\h^5^-cyclopentadienyl)nitrosylmolybdenum]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1558
_journal_page_last               1559
_journal_paper_doi               10.1107/S0108270194005755
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C10 H10 Cl2 Mo2 N2 O2'
_chemical_formula_structural     '((C5 H5) Mo (N O) Cl)2'
_chemical_formula_sum            'C10 H10 Cl2 Mo2 N2 O2'
_chemical_formula_weight         452.98
_chemical_name_systematic
;
Di-\m-chloro-bis[(\h-cyclopentadienyl)nitrosylmolybdenum]
;
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 102.540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9450(10)
_cell_length_b                   11.4680(10)
_cell_length_c                   6.6280(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      30
_cell_measurement_theta_min      28
_cell_volume                     663.69(14)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'ORFLS (Busing, Martin & Levy, 1962)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a~1~
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1924
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.25
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.27
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.5
_refine_diff_density_min         -1.1
_refine_ls_extinction_coef       73.E3(9)
_refine_ls_extinction_method     Becker-Coppens
_refine_ls_goodness_of_fit_obs   1.33
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .026
_refine_ls_R_factor_obs          .020
_refine_ls_shift/esd_max         .06
_refine_ls_shift/esd_mean        .005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .031
_refine_ls_wR_factor_obs         .031
_reflns_number_observed          1678
_reflns_number_total             1924
_reflns_observed_criterion       3\s(I)
_cod_data_source_file            cr1145.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-26

 Marking atom 'Cp' as a dummy atom.

 Antanas Vaitkus,
 2017-01-26

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        663.70(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010093