Dimethyl 4,4-Bis(ethoxycarbonyl)-1,2-cyclopentanediylidenediacetate
Bocelli, G.; Cantoni, A.; Costa, M.; Acta Crystallographica Section C 51 (1995) 2374–2376; doi:10.1107/S010827019500669X

data_2004177
_publ_section_title
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 Dimethyl 4,4-Bis(ethoxycarbonyl)-1,2-cyclopentanediylidenediacetate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2374
_journal_page_last               2376
_journal_paper_doi               10.1107/S010827019500669X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H22 O8'
_chemical_formula_weight         354.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                109.26(3)
_cell_angle_beta                 98.36(2)
_cell_angle_gamma                73.59(3)
_cell_formula_units_Z            2
_cell_length_a                   9.610(3)
_cell_length_b                   11.468(3)
_cell_length_c                   9.043(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17.7
_cell_measurement_theta_min      6.3
_cell_volume                     901.0(5)
_computing_cell_refinement       FEBO
_computing_data_collection       'FEBO (Belletti, 1993)'
_computing_data_reduction        FEBO
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       'Lehmann & Larsen (1974)'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.6040
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3931
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.205
_refine_ls_extinction_coef       0.016(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.700
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         3930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.703
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.1558
_refine_ls_R_factor_obs          0.0436
_refine_ls_shift/esd_max         -0.420
_refine_ls_shift/esd_mean        0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0507P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1071
_refine_ls_wR_factor_obs         0.0947
_reflns_number_observed          1480
_reflns_number_total             3931
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pa1182.cif
_cod_data_source_block           costa193
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_cell_volume        901.0(4)
_cod_database_code               2004177