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_7229760
_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_moiety         'C28 H26 Cu2 N2 O13, 3(H2 O)'
_chemical_formula_sum            'C28 H30 Cu2 N2 O16'
_chemical_formula_weight         777.62
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-07-26
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2017-07-31 deposited with the CCDC.
2017-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                100.4060(10)
_cell_angle_beta                 93.7900(10)
_cell_angle_gamma                99.1230(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7303(9)
_cell_length_b                   10.2721(12)
_cell_length_c                   19.828(2)
_cell_measurement_reflns_used    3173
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.47
_cell_volume                     1521.7(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0488
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12017
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.05
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_T_max  0.7765
_exptl_absorpt_correction_T_min  0.735199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0615 before and 0.0277 after correction.
The Ratio of minimum to maximum transmission is 0.7352.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                3996
_reflns_number_total             5312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01919j2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7229758--7229760.cif.'
_cod_database_code               7229760
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O15(H15A,H15B)
2.b Free rotating group:
 O13(H13A,H13B), O14(H14A,H14B)
2.c Rotating group:
 O16(H16A,H16B), O12(H12A,H12B), O11(H11A,H11B)
2.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C3(H3), C11(H11), C10(H10), C19(H19), C16(H16), C13(H13),
 C18(H18), C17(H17), C14(H14), C26(H26), C23(H23), C22(H22)
2.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C28(H28A,H28B,H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'