Spontaneously Resolved Chiral Three-Fold Interpenetrating Diamondoidlike Cu(II) Coordination Polymers with Temperature-Driven Crystal-to-Crystal Transformation
Jian-Ping Ma; Yu-Bin Dong; Ru-Qi Huang; Mark D. Smith; Cheng-Yong Su; Inorganic Chemistry 44 (2005) 6143–6145; doi:10.1021/ic0505504

data_4309513
_publ_section_title
;
Spontaneously Resolved Chiral Three-Fold Interpenetrating Diamondoidlike
Cu(II) Coordination Polymers with Temperature-Driven Crystal-to-Crystal
Transformation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6143
_journal_page_last               6145
_journal_paper_doi               10.1021/ic0505504
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C24 H18 Cl Cu N8 O7'
_chemical_formula_weight         629.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7327(14)
_cell_length_b                   16.4189(16)
_cell_length_c                   16.5975(16)
_cell_measurement_reflns_used    8471
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      22.522
_cell_measurement_theta_min      2.290
_cell_volume                     3742.3(6)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17187
_diffrn_reflns_theta_full        22.55
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4892
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0633
_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^)+(0.1167P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                4026
_reflns_number_total             4892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0505504si20050727_101541.cif
_cod_data_source_block           ybd1bsqz
_cod_database_code               4309513