Interplay between structure and magnetism in the low-dimensional spin system: K(C8H16O4)2CuCl3·H2O
van Well, Natalija; Bolte, Michael; Delley, Bernard; Wolf, Bernd; Lang, Michael; Schefer, Jürg; Rüegg, Christian; Assmus, Wolf; Krellner, Cornelius; CrystEngComm 19 (2017) 1028–; doi:10.1039/C6CE02331B

data_7227486
_publ_section_title
;
 Interplay between structure and magnetism in the low-dimensional spin
 system: K(C8H16O4)2CuCl3&#x00B7;H2O
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1028
_journal_paper_doi               10.1039/C6CE02331B
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C16 H34 Cl3 Cu K O9'
_chemical_formula_sum            'C16 H34 Cl3 Cu K O9'
_chemical_formula_weight         579.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-10-09 deposited with the CCDC.
2017-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.945(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5976(5)
_cell_length_b                   11.9814(9)
_cell_length_c                   21.8713(11)
_cell_measurement_reflns_used    31681
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      3.5
_cell_volume                     2469.3(3)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25729
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.689
_diffrn_reflns_theta_min         3.231
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       plate
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.579
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5712
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+6.7412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1282
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5148
_reflns_number_total             5712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02331b1.cif
_cod_data_source_block           wa1761
_cod_depositor_comments          'Adding full bibliography for 7227486.cif.'
_cod_database_code               7227486
_shelx_estimated_absorpt_t_min   0.755
_shelx_estimated_absorpt_t_max   0.945
_shelxl_version_number           2013-3
_shelx_res_checksum              25793