Study of the Polymorphism in Copper(II) Decanoate through Its Phase Diagram with Decanoic Acid, and Texture of the Columnar Thermotropic Liquid Crystal Developable Domains in This and Similar Systems
Ramos Riesco, M.; Martínez-Casado, F. J.; Cheda, J. A. Rodríguez; Redondo Yélamos, M. I.; Fernández-Martínez, A.; López-Andrés, S.; Crystal Growth & Design 15 (2015) 497–; doi:10.1021/cg501572s

data_4512487
_publ_section_title
;
 Study of the Polymorphism in Copper(II) Decanoate through Its Phase
 Diagram with Decanoic Acid, and Texture of the Columnar Thermotropic
 Liquid Crystal Developable Domains in This and Similar Systems
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              497
_journal_paper_doi               10.1021/cg501572s
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         '(C20 H38 Cu1 O4)n'
_chemical_formula_sum            'C20 H38 Cu O4'
_chemical_formula_weight         406.05
_chemical_name_common            'Copper(II) decanoate, polymorph C'
_chemical_name_systematic
; 
catena((\m~3~-Decanoato-O,O,O')-(\m~2~-decanoato-O,O')-copper(ii)) 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   56.798(11)
_cell_length_b                   5.0760(10)
_cell_length_c                   16.383(3)
_cell_measurement_temperature    298(2)
_cell_volume                     4606.3(16)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Mercury (Version 3.1; Macrae et al., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 13.65
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'MAR225 CCD area-detector'
_diffrn_measurement_method       'f\ scans'
_diffrn_radiation_monochromator  'silicon(111) double crystal monochromator'
_diffrn_radiation_source         'undulator radiation'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_h_min       -74
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35868
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.40
_diffrn_reflns_theta_min         4.49
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  0.8453
_exptl_absorpt_correction_T_min  0.8444
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0666P)^2^+5.7106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                4289
_reflns_number_total             5656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501572s_si_003.cif
_cod_data_source_block           Cu(C10)2_298K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512486--4512487.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4512487
_exptl_absorpt_correction_t_ave  0.8451