Formation and identification of rotameric 9-pivaloylfluorene oximes. Structure of <i>ap</i>-(<i>Z</i>)-9-pivaloylfluorene oxime
Robinson, Paul D.; Lutfi, Hisham G.; Lim, Louis W.; Meyers, Cal Y.; Acta Crystallographica Section C 50 (1994) 1728–1732; doi:10.1107/S0108270193014040

data_2010157
_publ_section_title
;
 Formation and identification of rotameric 9-pivaloylfluorene oximes.
 Structure of <i>ap</i>-(<i>Z</i>)-9-pivaloylfluorene oxime
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1728
_journal_page_last               1732
_journal_paper_doi               10.1107/S0108270193014040
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C18 H19 N O'
_chemical_formula_sum            'C18 H19 N O'
_chemical_formula_weight         265.35
_chemical_name_systematic
;
9-pivaloylfluorene ap-anti-t-butyl oxime
;
_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                71.94(3)
_cell_angle_beta                 66.57(3)
_cell_angle_gamma                64.41(3)
_cell_formula_units_Z            2
_cell_length_a                   10.275(6)
_cell_length_b                   11.073(4)
_cell_length_c                   8.292(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      10.9
_cell_measurement_theta_min      10.1
_cell_volume                     769.7(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure
 Corporation,1988)
;
_computing_data_reduction
;
TEXSAN PROCESS (Molecular Structure Corporation, 1985)
;
_computing_molecular_graphics    'TEXSAN ORTEP (Johnson, 1965)'
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_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC5S diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         x-ray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2877
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        -0.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.13
_refine_ls_extinction_coef       '0.117(8) x 10^-4^'
_refine_ls_extinction_method     'Zachariasen type 2 Gaussian isotropic'
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         1338
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.0009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          1338
_reflns_number_total             2713
_reflns_observed_criterion       '[I > 3.0\s(I)]'
_cod_data_source_file            cr1097.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        770.0(10)
_cod_database_code               2010157