μ-Acetato-μ-aqua-μ-hydroxido-bis[(1,10-phenanthroline)copper(II)] dinitrate monohydrate
Abud, Julian E.; Sartoris, Rosana P.; Calvo, Rafael; Baggio, Ricardo; Acta Crystallographica Section C 67 (2011) m130–m133; doi:10.1107/S0108270111011048

data_2018065
_publ_section_title
;
 \m-Acetato-\m-aqua-\m-hydroxido-bis[(1,10-phenanthroline)copper(II)]
 dinitrate monohydrate
;
_journal_coeditor_code           GG3255
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m130
_journal_page_last               m133
_journal_paper_doi               10.1107/S0108270111011048
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cu2 (C2 H3 O2) (OH) (C12 H8 N2)2 (H2 O)] (N O3)2, H2 O'
_chemical_formula_moiety         'C26 H22 Cu2 N4 O4 2+, 2(N O3 -), H2 O'
_chemical_formula_sum            'C26 H24 Cu2 N6 O11'
_chemical_formula_weight         723.59
_chemical_name_systematic
;
\m-Acetato-\m-aqua-\m-hydroxido-bis[(1,10-phenanthroline)copper(II)] dinitrate
monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.15051(15)
_cell_length_b                   17.4091(3)
_cell_length_c                   19.7447(4)
_cell_measurement_reflns_used    7244
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      4.12
_cell_volume                     2801.64(9)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro  (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97, PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD S Ultra'
_diffrn_measurement_method       '\w scans, thick slices'
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16045
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         26.26
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlisPro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.249
_refine_ls_abs_structure_details 'Flack, 1983. 1687 Friedel pairs measured  '
_refine_ls_abs_structure_Flack   0.001(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5135
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0274P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                3791
_reflns_number_total             5135
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3255.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_cell_volume        2801.63(9)
_cod_database_code               2018065
_cod_database_fobs_code          2018065