Aquachloro[5-hydroxyisophthalato(1{-})](1,10-phenanthroline)copper(II) 2.5-hydrate
Hong-Ping Xiao; Wei-Dong Wang; Wei-Bing Zhang; Jia-Guo Wang; Acta Crystallographica Section E 61 (2005) m841–m843; doi:10.1107/S1600536805009724

data_2205815
_publ_section_title
;
 Aquachloro[5-hydroxyisophthalato(1{-})](1,10-phenanthroline)copper(II)
 2.5-hydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m841
_journal_page_last               m843
_journal_paper_doi               10.1107/S1600536805009724
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu (C8 H5 O5) Cl (C12 H8 N2) (H2 O)] , 2.5H2 O'
_chemical_formula_moiety         'C20 H15 Cl Cu N2 O6 , 2.5H2 O'
_chemical_formula_sum            'C20 H20 Cl Cu N2 O8.5'
_chemical_formula_weight         523.37
_chemical_name_systematic
;
Aquachloro[5-hydroxyisophthalato(1-)](1,10-phenanthroline)copper(II)
2.5-hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                114.218(2)
_cell_angle_beta                 95.770(2)
_cell_angle_gamma                94.022(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8508(10)
_cell_length_b                   10.7516(12)
_cell_length_c                   12.7592(15)
_cell_measurement_reflns_used    2931
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.42
_cell_measurement_theta_min      2.33
_cell_volume                     1093.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8038
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3911
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0785P)^2^+1.351P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                3445
_reflns_number_total             3911
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6185.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07
;
_cod_database_code               2205815
_cod_database_fobs_code          2205815