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_7011631
_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            'C15 H4 O11 Ru4'
_chemical_formula_weight         764.47
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_audit_creation_date             02-02-14
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   11.337(2)
_cell_length_b                   13.456(2)
_cell_length_c                   12.805(2)
_cell_measurement_reflns_used    5900
_cell_measurement_temperature    150
_cell_measurement_theta_max      20.4
_cell_measurement_theta_min      2.3
_cell_volume                     1953.4(5)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_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  .051
_diffrn_reflns_av_sigmaI/netI    .024
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14802
_diffrn_reflns_theta_max         31.25
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.09
_exptl_absorpt_correction_T_max  .86
_exptl_absorpt_correction_T_min  .69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick, 1996
;
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    2.599
_exptl_crystal_description       needle
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.384
_refine_diff_density_min         -2.038
_refine_ls_abs_structure_details 'Flack xabs refined'
_refine_ls_abs_structure_Flack   .07(18)
_refine_ls_goodness_of_fit_all   2.04
_refine_ls_goodness_of_fit_ref   1.61
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1592
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .058
_refine_ls_R_factor_gt           .05
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .139
_refine_ls_wR_factor_ref         .107
_reflns_d_resolution_high        .685
_reflns_d_resolution_low         8.655
_reflns_Friedel_coverage         .922
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                1631
_reflns_number_total             1733
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b202364b.txt
_cod_data_source_block           br820a
_cod_original_sg_symbol_Hall     c_2c_-2
_cod_original_sg_symbol_H-M      C_m_c_21
_cod_database_code               7011631