Pressure-Dependent Pseudo-Polymorphism of Polymeric {[Cu2(TBA)]·2H2O}nand Dinuclear [Cu2(TBA)(H2O)2]·2H2O Complexes Based on in Situ Tetramerization of DMBA
Li, Zhuo; Wang, Yu-Fang; Liu, Bin; Zheng, Tian-Yu; Zhang, Shi-Chao; Zhao, Jian-She; Crystal Growth & Design 14 (2014) 5640–; doi:10.1021/cg500935a

data_4512112
_publ_section_title
;
 Pressure-Dependent Pseudo-Polymorphism of Polymeric
 {[Cu2(TBA)]&#x00B7;2H2O}nand Dinuclear [Cu2(TBA)(H2O)2]&#x00B7;2H2O
 Complexes Based on in Situ Tetramerization of DMBA
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5640
_journal_paper_doi               10.1021/cg500935a
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C26 H30 Cu2 N8 O16'
_chemical_formula_weight         837.66
_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                 102.645(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8803(19)
_cell_length_b                   9.7363(11)
_cell_length_c                   18.993(2)
_cell_measurement_temperature    296(2)
_cell_volume                     3045.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       'w scan'
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14327
_diffrn_reflns_theta_full        24.57
_diffrn_reflns_theta_max         24.57
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.491
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.149
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+4.9169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                3702
_reflns_number_total             5107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500935a_si_004.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4512112--4512113.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4512112