Tetraaquabis(1,10-phenanthroline)bis[μ~2~-1<i>H</i>-pyrazole-3,5-dicarboxylato(3{-})]tricopper(II) dihydrate
Li, Zhi-Gang; Li, Shao-Ai; Liu, De-Quan; He, Long; Xu, Jing-Wei; Acta Crystallographica Section E 66 (2010) m561–; doi:10.1107/S1600536810012833

data_2225826
_publ_section_title
;
 Tetraaquabis(1,10-phenanthroline)bis[\m~2~-1<i>H</i>-pyrazole-3,5-dicarboxylato(3{-})]tricopper(II)
 dihydrate
;
_journal_coeditor_code           EZ2198
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m561
_journal_paper_doi               10.1107/S1600536810012833
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu3 (C5 H N2 O4)2 (C12 H8 N2)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C34 H26 Cu3 N8 O12, 2(H2O)'
_chemical_formula_sum            'C34 H30 Cu3 N8 O14'
_chemical_formula_weight         965.28
_chemical_name_systematic
;
Tetraaquabis(1,10-phenanthroline)bis[\m~2~-1<i>H</i>-pyrazole-3,5-
dicarboxylato(3-)]tricopper(II) dihydrate
;
_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
_cell_angle_alpha                100.204(2)
_cell_angle_beta                 98.376(2)
_cell_angle_gamma                103.641(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7326(8)
_cell_length_b                   9.3332(9)
_cell_length_c                   12.6848(12)
_cell_measurement_reflns_used    737
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      22.38
_cell_measurement_theta_min      2.30
_cell_volume                     858.59(15)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      187(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4550
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_T_max  0.9373
_exptl_absorpt_correction_T_min  0.8720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             489
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.582
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3151
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.8906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                2361
_reflns_number_total             3151
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2198.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2225826
_cod_database_fobs_code          2225826