Crystal structure of (2Z,4E,6E,8E)-4-formyl-2-methoxy-phenyl-3,7-dimethyl- 9-(2,6,6-trimethylcyclohex-1-enyl) nona-2,4,6,8-tetraenoate, C~28~H~34~O~4~
Gu, Zheng; Li, Zhi-Zhang; Zhao, Na; Wang, Ying; Yan, Jing; Xiang, Jian-Nan; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 383–384; doi:

data_8102181
_publ_section_title
;
Crystal structure of (2Z,4E,6E,8E)-4-formyl-2-methoxy-phenyl-3,7-dimethyl-
9-(2,6,6-trimethylcyclohex-1-enyl) nona-2,4,6,8-tetraenoate, C~28~H~34~O~4~
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              383
_journal_page_last               384
_journal_volume                  222
_journal_year                    2007
_chemical_formula_sum            'C28 H34 O4'
_chemical_formula_weight         434.55
_chemical_name_systematic
; 
(2Z,4E,6E,8E)-4-formyl-2-methoxyphenyl-3,7-dimethyl-9-(2,6,6-
trimethylcyclohex-1-enyl) nona-2,4,6,8-tetraenoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.253(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.235(3)
_cell_length_b                   7.4117(10)
_cell_length_c                   15.990(2)
_cell_measurement_reflns_used    1567
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      43.734
_cell_measurement_theta_min      5.397
_cell_volume                     2487.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1329
_diffrn_reflns_av_sigmaI/netI    0.1303
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14185
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.98480
_exptl_absorpt_correction_T_min  0.96490
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.195
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0034(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5399
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                2197
_reflns_number_total             5399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2097.cff
_cod_data_source_block           cd25178
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2487.7(6)
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102181