A new Cu(i) coordination polymer with the CdSO4 structure type prepared via biphasic solvothermal reaction
Hu, Tuoping; He, Haiyan; Dai, Fangna; Zhao, Xiaoliang; Sun, Daofeng; CrystEngComm 12 (2010) 2018–; doi:10.1039/b919342c

data_7212071
_publ_section_title
;
 A new Cu(i) coordination polymer with the CdSO4 structure type prepared
 via biphasic solvothermal reaction
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2018
_journal_paper_doi               10.1039/b919342c
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C6 H6 Cu O2'
_chemical_formula_weight         173.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 105.274(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.183(4)
_cell_length_b                   10.025(2)
_cell_length_c                   6.6486(15)
_cell_measurement_reflns_used    1524
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.31
_cell_volume                     1233.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3521
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    3.449
_exptl_absorpt_correction_T_max  0.7242
_exptl_absorpt_correction_T_min  0.6257
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0402P)^2^+0.9875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                1180
_reflns_number_total             1403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919342c.txt
_cod_data_source_block           test
_cod_original_cell_volume        1233.5(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7212071