Single-crystal-to-single-crystal (SCSC) transformation and dissolution‒recrystallization structural transformation (DRST) among three new copper(ii) coordination polymers
Zhang, Xiao-Feng; Yan, Tong; Wang, Tao; Feng, Jing; Wang, Quan; Wang, Xiao; Du, Lin; Zhao, Qi-Hua; CrystEngComm 20 (2018) 570–; doi:10.1039/C7CE01919J

data_7229758
_publ_section_title
;
 Single-crystal-to-single-crystal (SCSC) transformation and
 dissolution--recrystallization structural transformation (DRST) among
 three new copper(ii) coordination polymers
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              570
_journal_paper_doi               10.1039/C7CE01919J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C14 H16 Cu N O8'
_chemical_formula_weight         389.83
_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-2014
_audit_update_record
;
2017-07-31 deposited with the CCDC.
2017-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                104.916(4)
_cell_angle_beta                 103.692(4)
_cell_angle_gamma                100.579(4)
_cell_formula_units_Z            2
_cell_length_a                   7.722(3)
_cell_length_b                   10.406(4)
_cell_length_c                   10.430(4)
_cell_measurement_reflns_used    1624
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.33
_cell_measurement_theta_min      1.82
_cell_volume                     759.7(5)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5991
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.098
_exptl_absorpt_coefficient_mu    1.482
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             400
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0696P)^2^+0.6659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2086
_reflns_number_total             2658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01919j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7229758--7229760.cif.'
_cod_database_code               7229758
_shelxl_version_number           2014-3
_shelx_res_checksum              60561