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_4512486
_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                 98.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   55.325(11)
_cell_length_b                   5.0360(10)
_cell_length_c                   15.642(3)
_cell_measurement_temperature    105(2)
_cell_volume                     4311.1(15)
_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      105(2)
_diffrn_detector_area_resol_mean 13.65
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.960
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16412
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.30
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    1.423
_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    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.354
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0031(3)
_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   1.078
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0545P)^2^+9.1450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                4457
_reflns_number_total             5161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501572s_si_002.cif
_cod_data_source_block           Cu(C10)2_105K
_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_cell_volume        4311.2(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4512486
_exptl_absorpt_correction_t_ave  0.8448