Step by step crystal-to-crystal transformation from 1D K2Cu(C2O4)2(H2O)4(1) to 1D K2Cu(C2O4)2(H2O)2(2) and then 1D K2Cu(C2O4)2(3) by dehydration
Zhang, B.; Zhang, Y.; Zhang, J.; Yan, X.; Zhu, D.; CrystEngComm 18 (2016) 5062–; doi:10.1039/C6CE00786D

data_7226155
_publ_section_title
;
 Step by step crystal-to-crystal transformation from 1D
 K2Cu(C2O4)2(H2O)4(1) to 1D K2Cu(C2O4)2(H2O)2(2) and then 1D
 K2Cu(C2O4)2(3) by dehydration
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5062
_journal_paper_doi               10.1039/C6CE00786D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C4 H8 Cu K2 O12'
_chemical_formula_weight         389.84
_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   difmap
_audit_block_doi                 10.5517/ccxkrv1
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-03 deposited with the CCDC.
2016-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.23(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7345(7)
_cell_length_b                   14.764(3)
_cell_length_c                   10.742(2)
_cell_measurement_reflns_used    1849
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4578
_cell_measurement_theta_min      1.8989
_cell_volume                     591.3(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4206
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.350
_exptl_absorpt_coefficient_mu    2.611
_exptl_absorpt_correction_T_max  0.8047
_exptl_absorpt_correction_T_min  0.6079
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_description       needle
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0177P)^2^+0.5322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1268
_reflns_number_total             1341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00786d2.cif
_cod_data_source_block           K2124
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               7226155
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.528
_shelx_estimated_absorpt_t_max   0.791
_shelx_res_checksum              21030