The effect of redox-active cyanomanganese(I) ligands on intramolecular electron transfer to, and alkyne alignment in, M(CO)(RCCR)Tp′ (M = Mo or W) units
Adams, Christopher J.; Connelly, Neil G.; Onganusorn, Sriwipha; Dalton Transactions  (2009) 3062–3073; doi:10.1039/b816420g

data_7001075
_publ_section_title
;
 The effect of redox-active cyanomanganese(I) ligands on intramolecular
 electron transfer to, and alkyne alignment in,
 M(CO)(RC&#xE002;CR)Tp&#x2032; (M = Mo or W) units
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              3062
_journal_page_last               3073
_journal_paper_doi               10.1039/b816420g
_journal_year                    2009
_chemical_formula_sum            'C64.66 H70.31 B3 Cl1.31 F8 Mn Mo N7 O6 P3'
_chemical_formula_weight         1516.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 113.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.922(5)
_cell_length_b                   12.909(3)
_cell_length_c                   24.742(5)
_cell_measurement_reflns_used    610
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.99
_cell_measurement_theta_min      2.29
_cell_volume                     6990(3)
_computing_cell_refinement       'Bruker SMART'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  '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  0.2350
_diffrn_reflns_av_sigmaI/netI    0.5357
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48601
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3106
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         16012
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.765
_refine_ls_R_factor_all          0.2821
_refine_ls_R_factor_gt           0.0904
_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^)+(0.0279P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.2044
_reflns_number_gt                3988
_reflns_number_total             16012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816420g.txt
_cod_data_source_block           21[BF4]2.0.65DCM
_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_cell_volume        6989(2)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7001075