Crystal structure of μ-4-oxidobenzoato-κ^2^<i>O</i>^1^:<i>O</i>^4^-bis[bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)] bis(4-hydroxybenzoate) 7.5-hydrate
Su, Jian-Rong; Li, Yu; Acta Crystallographica Section E 72 (2016) 1396–1399; doi:10.1107/S2056989016013943

data_2241833
_publ_section_title
;
 Crystal structure of
 \m-4-oxidobenzoato-\k^2^<i>O</i>^1^:<i>O</i>^4^-bis[bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]
 bis(4-hydroxybenzoate) 7.5-hydrate
;
_journal_coeditor_code           HB7601
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1396
_journal_page_last               1399
_journal_paper_doi               10.1107/S2056989016013943
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Cu2 (C7 H4 O3) (C12 H8 N2)4] (C7 H5 O3)2, 7.5H2 O'
_chemical_formula_moiety
'C55 H36 Cu2 N8 O3 2+, 2(C7 H5 O3 -), 7.5(H2 O)'
_chemical_formula_sum            'C69 H61 Cu2 N8 O16.5'
_chemical_formula_weight         1393.33
_chemical_name_systematic
;\m-4-Oxidobenzoato-\k^2^<i>O</i>^1^:<i>O</i>^4^-bis[bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]
bis(4-hydroxybenzoate) 7.5-hydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.026(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.6830(11)
_cell_length_b                   16.6644(6)
_cell_length_c                   16.8388(6)
_cell_measurement_reflns_used    5425
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      3.2
_cell_volume                     6364.0(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27049
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.179
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2884
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.556
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         11598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0671
_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^)+(0.0916P)^2^+7.0203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.2013
_reflns_number_gt                7651
_reflns_number_total             11598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7601sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_formula_sum        'C69 H61 Cu2 N8 O16.50'
_cod_database_code               2241833
_cod_database_fobs_code          2241833
_shelx_estimated_absorpt_t_min   0.730
_shelx_estimated_absorpt_t_max   0.807
_shelx_hkl_checksum              5242