Tetrakis[μ-<i>N</i>,<i>N</i>'-bis(4-chlorophenyl)formamidinato-<i>N</i>:<i>N</i>']dimolybdenum(II)
Lynn, Matthew A.; Selby, Hugh D.; Carducci, Michael D.; Bruck, Michael A.; Grittini, Carina; Lichtenberger, Dennis L.; Acta Crystallographica Section E 57 (2001) m57–m58; doi:10.1107/S1600536800021139

data_2200196
_publ_section_title
Tetrakis[\m-<i>N</i>,<i>N</i>'-bis(4-chlorophenyl)formamidinato-<i>N</i>:<i>N</i>']dimolybdenum(II)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m57
_journal_page_last               m58
_journal_paper_doi               10.1107/S1600536800021139
_journal_volume                  57
_journal_year                    2001
_chemical_formula_analytical     'C52 H36 Cl8 Mo2 N8'
_chemical_formula_iupac          '[Mo2 (C13 H9 Cl2 N2)4]'
_chemical_formula_moiety         'C52 H36 Cl8 Mo2 N8'
_chemical_formula_structural     '(C13 H9 Cl2 N2)4 Mo2'
_chemical_formula_sum            'C52 H36 Cl8 Mo2 N8'
_chemical_formula_weight         1248.37
_chemical_name_systematic
;
tetrakis-(N,N-di-(4-Cl-phenyl)formamidinato)dimolybdenum(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.61(3)
_cell_angle_beta                 92.04(3)
_cell_angle_gamma                114.55(3)
_cell_formula_units_Z            1
_cell_length_a                   10.347(2)
_cell_length_b                   11.496(2)
_cell_length_c                   12.569(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      20
_cell_volume                     1282.6(6)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection       'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      23.0(10)
_diffrn_measured_fraction_theta_full 25.0
_diffrn_measured_fraction_theta_max 25.0
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0159
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4498
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        .1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .951
_exptl_absorpt_correction_T_max  .833
_exptl_absorpt_correction_T_min  .744
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          .33
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .20
_refine_diff_density_max         .44
_refine_diff_density_min         -.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          .0266
_refine_ls_R_factor_gt           .0236
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0330P)^2^+0.5743P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0644
_reflns_number_gt                4196
_reflns_number_total             4498
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6009.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1282.7(4)
_cod_database_code               2200196
_cod_database_fobs_code          2200196