Oxygen and methanol mediated irreversible coordination polymer structural transformation from a 3D Cu(I)-framework to a 1D Cu(II)-chain
Jing-Yuan Ge; Jian-Cheng Wang; Jun-Yan Cheng; Peng Wang; Jian-Ping Ma; Qi-Kui Liu; Yu-Bin Dong; Chem.Commun. 50 (2014) 4434–; doi:10.1039/C4CC00857J

data_7112262
_publ_section_title
;
 Oxygen and methanol mediated irreversible coordination polymer structural
 transformation from a 3D Cu(I)-framework to a 1D Cu(II)-chain
;
_journal_name_full               Chem.Commun.
_journal_page_first              4434
_journal_paper_doi               10.1039/C4CC00857J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C23 H21 Cu N5 O6'
_chemical_formula_weight         526.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.566(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.281(3)
_cell_length_b                   15.288(6)
_cell_length_c                   18.093(7)
_cell_measurement_reflns_used    3891
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.458
_cell_measurement_theta_min      2.602
_cell_volume                     2275.5(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11593
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0765P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                3170
_reflns_number_total             4218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00857j2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2275.6(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7112262