[{Cu(phen)~2~}(μ-malato){Cu(phen)(NO~3~)}](NO~3~)·4H~2~O: malate acting as a tetradentate and dibridging ligand in a dinuclear copper complex
Zhang, Xiang-Dong; Sun, Jin-Yu; Zhao, Zhen; Ma, Yong-Chao; Zhu, Miao-Li; Acta Crystallographica Section C 62 (2006) m4–m6; doi:10.1107/S0108270105034220

data_2014295
_publ_section_title
;
 [{Cu(phen)~2~}(\m-malato){Cu(phen)(NO~3~)}](NO~3~)&#x00B7;4H~2~O:
 malate acting as a tetradentate and dibridging ligand in a dinuclear
 copper complex
;
_journal_coeditor_code           AV1267
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m4
_journal_page_last               m6
_journal_paper_doi               10.1107/S0108270105034220
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cu2 (C4 H3 O5) (C12 H8 N2)3 (N O3)] (N O3) , 4H2 O'
_chemical_formula_moiety         'C40 H28 Cu2 N7 O8 + , N O3 - , 4H2 O'
_chemical_formula_sum            'C40 H36 Cu2 N8 O15'
_chemical_formula_weight         995.85
_chemical_name_systematic
;
\m-2-hydroxybutanedioato-1\k^2^O^4^,O^4'^:2\k^2^O^2^,O^2^-nitrato-2\kO-
tris(1,10-phenanthroline)-1\k^4^N,N';2\k^2^N,N'-dicopper(II) nitrate
tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   'difmap (water O-H) and geom (others)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.655(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.448(3)
_cell_length_b                   14.878(4)
_cell_length_c                   22.483(6)
_cell_measurement_reflns_used    3837
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.73
_cell_measurement_theta_min      2.04
_cell_volume                     4126.8(19)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1K 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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20979
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.8968
_exptl_absorpt_correction_T_min  0.8508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         7256
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0837P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                4946
_reflns_number_total             7256
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1267.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4127.1(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014295
_cod_database_fobs_code          2014295