New Advances in the One-Dimensional Coordination Polymer Copper(II) Alkanoates Series: Monotropic Polymorphism and Mesomorphism
Ramos Riesco, Miguel; Martínez-Casado, Francisco J.; Cheda, José A. Rodríguez; Redondo Yélamos, M. Isabel; da Silva, Iván; Plivelic, Tomás S.; López-Andrés, Sol; Ferloni, Paolo; Crystal Growth & Design 15 (2015) 2005–; doi:10.1021/acs.cgd.5b00182

data_4516289
_publ_section_title
;
 New Advances in the One-Dimensional Coordination Polymer Copper(II)
 Alkanoates Series: Monotropic Polymorphism and Mesomorphism
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2005
_journal_paper_doi               10.1021/acs.cgd.5b00182
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         (C20H38Cu1O4)n
_chemical_formula_sum            'C18 H34 Cu O4'
_chemical_formula_weight         377.99
_chemical_name_common            'copper(II) nonanoate'
_chemical_name_systematic
;
 'catena((m3-nonanoato-O,O,O')-(m2-nonanoato-O,O')-copper(ii))'
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.77(3)
_cell_angle_beta                 95.21(3)
_cell_angle_gamma                103.89(3)
_cell_formula_units_Z            2
_cell_length_a                   5.1530(10)
_cell_length_b                   8.5420(17)
_cell_length_c                   24.237(5)
_cell_measurement_temperature    298(2)
_cell_volume                     1029.8(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'CCD Server Software Huber'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Mercury 1.4.2. and ORTEP-3 (Farrugia, 1997)'
_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 9.77
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_device_type  ADSCq210rCCD-HUBER
_diffrn_measurement_method       'f\ scans'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.97800
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            1360
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.60
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.014(4)
_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   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+0.3731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                1257
_reflns_number_total             1360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00182_si_003.cif
_cod_data_source_block           CuC9_SingleXtal
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4516289