Proton Conduction in a Nonporous One Dimensional Coordination Polymer
Stankiewicz, Jolanta; Tomás, Milagros; Dobrinovitch, Isabel T.; Forcén-Vázquez, Elena; Falvello, Larry R.; Chemistry of Materials 26 (2014) 5282–; doi:10.1021/cm502142a

data_4002057
_publ_section_title
;
 Proton Conduction in a Nonporous One Dimensional Coordination Polymer
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5282
_journal_paper_doi               10.1021/cm502142a
_journal_volume                  26
_journal_year                    2014
_chemical_formula_moiety
'C30 H22 Co Cu N8 O9, C20 H12 Co N6 O8, 5(H2 O)'
_chemical_formula_sum            'C50 H44 Co2 Cu N14 O22'
_chemical_formula_weight         1374.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.534(3)
_cell_angle_beta                 77.551(3)
_cell_angle_gamma                84.358(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5422(3)
_cell_length_b                   9.9173(4)
_cell_length_c                   16.6816(7)
_cell_measurement_reflns_used    6034
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      28.7523
_cell_measurement_theta_min      4.2649
_cell_volume                     1373.27(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
Brandenburg, K. (2007). <i>DIAMOND</i>. Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
; 
SIR92 - A program for crystal structure solution. 
Altomare, A.; Cascarano, G.; Giacovazzo, C.; Guagliardi, A. 
J. Appl. Crystallogr. 1993, 26, 343-350.
;
_diffrn_ambient_temperature      295(1)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15143
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.82
_diffrn_reflns_theta_min         4.27
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Multi-scan absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             701
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Refinement of absolute structure parameter:
 Flack H D (1983), Acta Cryst. A39, 876-881.
;
_refine_ls_abs_structure_Flack   0.142(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         10534
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0407P)^2^+0.2636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                9385
_reflns_number_total             10534
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm502142a_si_001.cif
_cod_data_source_block           p916l
_cod_depositor_comments          'Adding full bibliography for 4002057.cif.'
_cod_database_code               4002057