Structural transformations of layered structures constructed from Cu(ii)-chloranilate monomer compounds.
Yagishita, Sadahiro; Himegi, Akiko; Kanazashi, Ken; Ohishi, Tomomi; Ishikawa, Ryuta; Hamaguchi, Tomohiko; Kawata, Satoshi; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2966–2973; doi:10.1039/c6dt04867f

data_7041946
_publ_section_title
;
 Structural transformations of layered structures constructed from
 Cu(ii)-chloranilate monomer compounds.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2966
_journal_page_last               2973
_journal_paper_doi               10.1039/c6dt04867f
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         {(Hha)2[Cu(CA)2(EtOH)]}n
_chemical_formula_sum            'C26 H38 Cl4 Cu N2 O9'
_chemical_formula_weight         727.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-01-23 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                68.4083(7)
_cell_angle_beta                 89.2403(9)
_cell_angle_gamma                86.7971(11)
_cell_formula_units_Z            2
_cell_length_a                   9.9903(3)
_cell_length_b                   12.3925(3)
_cell_length_c                   14.1213(3)
_cell_measurement_reflns_used    13504
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.11
_cell_volume                     1623.02(7)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2011)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2011)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2011)'
_computing_molecular_graphics    'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16166
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.103
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7412
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.7346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6348
_reflns_number_total             7412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04867f2.cif
_cod_data_source_block           ydkr
_cod_depositor_comments
'Adding full bibliography for 7041940--7041946.cif.'
_cod_database_code               7041946
_publcif_datablock.id            {6a28ca00-f801-48ef-9623-1831aa88d69a}
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.678
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              75145