Synthesis of carbido and related derivatives from calcium carbide and ruthenium carbonyl clusters
Bruce, Michael I.; Zaitseva, Natasha N.; Skelton, Brian W.; White, Allan H.; Journal of the Chemical Society, Dalton Transactions  (2002) 3879–; doi:10.1039/b202364b

data_7011634
_publ_section_title
;
 Synthesis of carbido and related derivatives from calcium carbide and
 ruthenium carbonyl clusters
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3879
_journal_paper_doi               10.1039/b202364b
_journal_year                    2002
_chemical_formula_sum            'C70.5 H54.5 Cl1.5 N2 O12 P4 Ru6'
_chemical_formula_weight         1905.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_audit_creation_date             01-12-05
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.636(2)
_cell_angle_beta                 99.454(2)
_cell_angle_gamma                105.195(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0790(10)
_cell_length_b                   15.2540(10)
_cell_length_c                   19.114(2)
_cell_measurement_reflns_used    7470
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      1.4
_cell_volume                     3624.2(5)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .046
_diffrn_reflns_av_sigmaI/netI    .062
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            72818
_diffrn_reflns_theta_max         32.21
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  .80
_exptl_absorpt_correction_T_min  .57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_description       prism
_exptl_crystal_F_000             1874
_exptl_crystal_size_max          .49
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .3
_refine_diff_density_max         1.831
_refine_diff_density_min         -1.391
_refine_ls_goodness_of_fit_all   1.344
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     972
_refine_ls_number_reflns         19208
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          .098
_refine_ls_R_factor_gt           .061
_refine_ls_shift/su_max          .191
_refine_ls_shift/su_mean         .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .162
_refine_ls_wR_factor_ref         .113
_reflns_d_resolution_high        .667
_reflns_d_resolution_low         18.753
_reflns_Friedel_coverage         0
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              -22
_reflns_limit_l_max              28
_reflns_limit_l_min              -28
_reflns_number_gt                19971
_reflns_number_total             25430
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b202364b.txt
_cod_data_source_block           br846
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7011634