Structure of a cyclohexanone derivative
Ravikumar, K.; Mehdi, S.; Acta Crystallographica Section C 49 (1993) 2027–2030; doi:10.1107/S0108270193004809

data_2001262
_publ_section_title
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 Structure of a cyclohexanone derivative
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2027
_journal_page_last               2030
_journal_paper_doi               10.1107/S0108270193004809
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H21 N3 O6'
_chemical_formula_weight         363.4
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 90.330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.196(2)
_cell_length_b                   9.233(2)
_cell_length_c                   20.068(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     1889.2(7)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71063
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2844
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      1.268(3)
_exptl_crystal_description       cubes
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.152
_refine_ls_goodness_of_fit_obs   1.92
_refine_ls_number_parameters     235
_refine_ls_number_reflns         1730
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0015|F|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          1730
_reflns_number_total             2485
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ab1055.cif
_cod_data_source_block           ab1055_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0015|F|^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0015|F|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2001262