Carbonyl-μ-dimethylacetylene dicarboxylate and carbonyl-μ-methyltetraolate manganesecobalt complexes
Beck, Karsten; Krause Bauer, Jeanette A.; Alexander, John J.; Acta Crystallographica Section C 55 (1999) 2020–2023; doi:10.1107/S0108270199009828

data_2009258
_publ_section_title
;
 Carbonyl-\m-dimethylacetylene dicarboxylate and
 carbonyl-\m-methyltetraolate manganesecobalt complexes
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2020
_journal_page_last               2023
_journal_paper_doi               10.1107/S0108270199009828
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Mo Co (C5 H6 O2) (C1 O1)7]'
_chemical_formula_sum            'C12 H6 Co Mn O9'
_chemical_formula_weight         408.04
_chemical_melting_point          311
_chemical_name_systematic
;
(\m--methyltetrolate)manganese cobalt heptacarbonyl
;
_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 v5.03'
_cell_angle_alpha                87.3430(10)
_cell_angle_beta                 71.850(3)
_cell_angle_gamma                79.1250(10)
_cell_formula_units_Z            2
_cell_length_a                   8.02600(10)
_cell_length_b                   8.12990(10)
_cell_length_c                   12.66120(10)
_cell_measurement_reflns_used    5750
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.55
_cell_volume                     770.88(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1995)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8678
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.937
_exptl_absorpt_correction_T_max  0.594
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0388P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.073
_reflns_number_gt                3048
_reflns_number_total             3754
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1210.cif
_cod_data_source_block           6
_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        770.879(15)
_cod_database_code               2009258