Crystal structure of catena-aqua(m-bis(2-(1-imidazolyl)ethyl)ether-N:N')(m-5-hydroxybenzene-1,3- dicarboxylato-O:O')copper(II), Cu(C8O5H4)(C10H14ON4)(H2O)
Daocheng Xia; Jingxia Ma; Xiuying Ma; Jihuan Yao; Xuqing Yang; Qingyang Liu; Zeitschrift für Kristallographie - New Crystal Structures 227 (2012) 241–; doi:

data_8103346
_publ_section_title
;
 Crystal structure of
 catena-aqua(m-bis(2-(1-imidazolyl)ethyl)ether-N:N')(m-5-hydroxybenzene-1,3-
 dicarboxylato-O:O')copper(II), Cu(C8O5H4)(C10H14ON4)(H2O)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              241
_journal_volume                  227
_journal_year                    2012
_chemical_formula_moiety         'C18 H18 Cu N4 O6, (H2 O)'
_chemical_formula_sum            'C18 H20 Cu N4 O7'
_chemical_formula_weight         467.92
_chemical_melting_point          ?
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-02-10 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.6590(4)
_cell_length_b                   11.0123(3)
_cell_length_c                   16.9230(6)
_cell_measurement_reflns_used    4698
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1890
_cell_measurement_theta_min      2.8938
_cell_volume                     4036.4(2)
_computing_cell_refinement       CrysAlis
_computing_data_collection       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXL-97
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0957
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17329
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Oxford Diffraction: CrysAlis.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.719
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.719
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                2491
_reflns_number_total             4836
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            1267-3693.cff
_cod_data_source_block           pccn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_refine_ls_hydrogen_treatment'
value 'CONSTR' changed to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               8103346