Pentacarbonyl(difluoromethyl isocyanide)chromium at 128 K
Lentz, D.; Preugschat, D.; Acta Crystallographica Section C 51 (1995) 2482–2484; doi:10.1107/S0108270195006536

data_2004267
_publ_section_title
;
 Pentacarbonyl(difluoromethyl isocyanide)chromium at 128 K
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2482
_journal_page_last               2484
_journal_paper_doi               10.1107/S0108270195006536
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     (CO)5Cr(CN-CF2H)
_chemical_formula_sum            'C7 H Cr F2 N O5'
_chemical_formula_weight         269.09
_chemical_name_systematic
;
 Pentacarbonyl(difluoromethyl isocyanide)chromium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.09(2)
_cell_angle_beta                 69.62(2)
_cell_angle_gamma                82.36(2)
_cell_formula_units_Z            2
_cell_length_a                   6.477(1)
_cell_length_b                   8.386(2)
_cell_length_c                   9.448(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    128(5)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      17
_cell_volume                     474.48(16)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1971) in the NRCVAX package
(Gabe, Le Page, Charland, Lee & White, 1989)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      128(5)
_diffrn_measurement_device       '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     0.71069
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2768
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.7851
_exptl_absorpt_correction_type   '\y scan of 7 reflections'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_description       platelet
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.743
_refine_ls_extinction_coef       0.010(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.091
_refine_ls_goodness_of_fit_obs   1.104
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_obs          0.0334
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0641P)^2^ + 0.3101P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1060
_refine_ls_wR_factor_obs         0.0971
_reflns_number_observed          2130
_reflns_number_total             2281
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ka1080.cif
_cod_data_source_block           ka1080
_cod_original_cell_volume        474.48(14)
_cod_database_code               2004267