1,3-Bis(2,5-dihydro-5,5-dimethyl-2-oxo-1-pyrrolyl)-2,2-dimethyl-1,3-propanedione
Kopf, J.; Wrobel, M. N.; Margaretha, P.; Acta Crystallographica Section C 52 (1996) 672–674; doi:10.1107/S0108270195012960

data_2004558
_publ_section_title
1,3-Bis(2,5-dihydro-5,5-dimethyl-2-oxo-1-pyrrolyl)-2,2-dimethyl-1,3-propanedione
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              672
_journal_page_last               674
_journal_paper_doi               10.1107/S0108270195012960
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C17 H22 N2 O4'
_chemical_formula_sum            'C17 H22 N2 O4'
_chemical_formula_weight         318.37
_chemical_melting_point          401.5(5)
_chemical_name_systematic
;
1,1'-(2,2-Dimethyl-1,3-propanedioyl)-5,5,5',5'-tetramethyl-
bis-(1H-pyrrole)-2,2'(5H,5'H)-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 99.390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8820(10)
_cell_length_b                   10.3670(10)
_cell_length_c                   15.7780(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      49.8
_cell_measurement_theta_min      42.5
_cell_volume                     1756.1(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CADSHEL (Kopf, 1987)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1992)'
_computing_publication_material
'CIF2TEX (Kopf, 1992a) and FCF2FOC (Kopf, 1992b)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3624
_diffrn_reflns_theta_max         76.5
_diffrn_reflns_theta_min         4.5
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent prisms'
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.152
_refine_ls_extinction_coef       0.0061(5)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.115
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_hydrogen_treatment
'H atoms refined with distance restrains (SHELXL93; Sheldrick, 1993)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_obs          0.0437
_refine_ls_shift/esd_max         0.103
_refine_ls_shift/esd_mean        0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0654P)^2^ + 0.4297P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1334
_refine_ls_wR_factor_obs         0.1297
_reflns_number_observed          3213
_reflns_number_total             3386
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1302.cif
_cod_data_source_block           ndmm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '401-402 K' was changed to '401.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004558