Synthesis, crystal structure, and magnetic properties of bis(aqua)[μ-(terepthalato-κo,κo′)]copper(II)monohydrate [Cu(C8O4)(OH2)2]·H2O
Nfor, Emmanuel N.; Majoumo-Mbe, Felicite; Ndifon, Peter T.; Duke, Emmanuel O.; Mainsah, Evans N.; Offiong, Offiong E.; Eno, Ededet A.; Journal of Solid State Chemistry 201 (2013) 133–136; doi:10.1016/j.jssc.2013.02.020

data_1562658
_publ_section_title
;
 Synthesis, crystal structure, and magnetic properties of
 bis(aqua)[\m-(terepthalato-\ko,\ko&#x2032;)]copper(II)monohydrate
 [Cu(C8O4)(OH2)2]&#x00B7;H2O
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              133
_journal_page_last               136
_journal_paper_doi               10.1016/j.jssc.2013.02.020
_journal_volume                  201
_journal_year                    2013
_chemical_formula_sum            'C16 H16 Cu2 O12'
_chemical_formula_weight         527.37
_space_group_IT_number           60
_space_group_name_Hall           '-P 2a 2n'
_space_group_name_H-M_alt        'P n c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.2960(2)
_cell_length_b                   6.8703(2)
_cell_length_c                   22.9826(8)
_cell_measurement_temperature    293(2)
_cell_volume                     994.12(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4791
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.202
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_refine_diff_density_max         11.602
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.509
_refine_ls_extinction_coef       0.07(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.239
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.239
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.1464
_refine_ls_shift/su_max          0.904
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4624
_refine_ls_wR_factor_ref         0.4784
_reflns_number_gt                887
_reflns_number_total             1135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-201-133.cif
_cod_data_source_block           ic12953
_cod_original_sg_symbol_H-M      Pnca
_cod_database_code               1562658