Crystal structure of <i>catena</i>-poly[[copper(II)-μ~2~-salicylato-[diaquacopper(II)]-μ~2~-salicylato] dihydrate]
van der Horn, Jitschaq A.; Lutz, Martin; Acta Crystallographica Section E 73 (2017) 235–238; doi:10.1107/S2056989017000883

data_2242031
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[copper(II)-\m~2~-salicylato-[diaquacopper(II)]-\m~2~-salicylato]
 dihydrate]
;
_journal_coeditor_code           WM5360
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              235
_journal_page_last               238
_journal_paper_doi               10.1107/S2056989017000883
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu2 (C7 H4 O3)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C14 H12 Cu2 O8, 2(H2 O)'
_chemical_formula_sum            'C14 H16 Cu2 O10'
_chemical_formula_weight         471.34
_chemical_name_systematic
'<i>catena</i>-Poly[[copper(II)-\m~2~-salicylato-[diaquacopper(II)]-\m~2~-salicylato] dihydrate]'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5028(17)
_cell_length_b                   5.0553(4)
_cell_length_c                   15.7573(13)
_cell_measurement_reflns_used    6768
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.07
_cell_volume                     1553.6(2)
_computing_cell_refinement
;
<i>PEAKREF</i> (Schreurs, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
<i>Eval15</i> (Schreurs <i>et al.</i>,  2010) and SADABS (Sheldrick,
2014)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and <i>DRAWxtl</i> (Finger <i>et al.</i>,
2007)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14169
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.088
_exptl_absorpt_coefficient_mu    2.795
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6686
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Sheldrick, 2014)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.584
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+2.4851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                1186
_reflns_number_total             1799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5360sup1.cif
_cod_data_source_block           I
_cod_database_code               2242031
_shelx_hkl_checksum              73228
_shelx_res_checksum              86154
_cod_database_fobs_code 2242031