An extended two-dimensional copper‒molybdate compound with mixed dicarboxyl and organodiamine ligands
Xiao-Yuan Wu; Quan-Guo Zhai; Li-Juan Chen; Can-Zhong Lu; Acta Crystallographica Section C 62 (2006) m261–m263; doi:10.1107/S0108270106013412

data_2015347
_publ_section_title
;
 An extended two-dimensional copper--molybdate compound with mixed
 dicarboxyl and organodiamine ligands
;
_journal_coeditor_code           DN3010
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m261
_journal_page_last               m263
_journal_paper_doi               10.1107/S0108270106013412
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 Mo4 (C8 H4 O4) O13 (C12 H8 N2)2]'
_chemical_formula_moiety         'C32 H20 Cu2 Mo4 N4 O17'
_chemical_formula_sum            'C32 H20 Cu2 Mo4 N4 O17'
_chemical_formula_weight         1243.36
_chemical_name_common            '[{Cu(phen)}~2~(tp)Mo~4~O~13~]~n~'
_chemical_name_systematic
;
poly[di-\m~3~-oxo-hepta-\m~2~oxo-tetraoxobis(1,10-phenanthroline)-\m~4~-
terephthalato-dicopper(II)tetramolybdate(VI)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                78.603(5)
_cell_angle_beta                 85.529(7)
_cell_angle_gamma                83.151(8)
_cell_formula_units_Z            1
_cell_length_a                   7.4592(17)
_cell_length_b                   10.251(2)
_cell_length_c                   11.624(3)
_cell_measurement_reflns_used    2634
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      2.7545
_cell_volume                     863.7(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics
'PLATON (Spek, 2003) and DIAMOND  (Brandenburg, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD area-detector'
_diffrn_measurement_method       'CCD profile-fitting'
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6795
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    2.706
_exptl_absorpt_correction_T_max  0.8545
_exptl_absorpt_correction_T_min  0.5875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.485
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0342P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                3469
_reflns_number_total             3888
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3010.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (74 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'No' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (74 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        863.8(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2015347
_cod_database_fobs_code          2015347