Isomorphous Polymeric Complexes of Ca^2+^ and Pb^2+^ with 9,10-Dihydro-9-oxo-10-acridineacetate (CMA^{-^}) Ligands: [<i>M</i>(CMA)~2~(H~2~O)~2~]
Miernik, D.; Lis, T.; Acta Crystallographica Section C 52 (1996) 1171–1174; doi:10.1107/S0108270195015757

data_2004860
_publ_section_title
;
 Isomorphous Polymeric Complexes of Ca^2+^ and Pb^2+^ with
 9,10-Dihydro-9-oxo-10-acridineacetate (CMA^{-^}) Ligands:
 [<i>M</i>(CMA)~2~(H~2~O)~2~]
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1171
_journal_page_last               1174
_journal_paper_doi               10.1107/S0108270195015757
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pb (C15 H10 N1 O3)2 (H2 O1)2]'
_chemical_formula_moiety         'Pb,2(C15 H10 N1 O3),2(H2 O1)'
_chemical_formula_structural     Pb(C~15~H~10~NO~3~)~2~(H~2~O)~2~
_chemical_formula_sum            'C30 H24 N2 O8 Pb'
_chemical_formula_weight         747.7
_chemical_name_systematic
;
lead(II) bis(9,10-dihydro-9-oxo-10-acridineacetate) 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'
_cell_angle_alpha                82.35(4)
_cell_angle_beta                 78.00(4)
_cell_angle_gamma                85.04(5)
_cell_formula_units_Z            2
_cell_length_a                   7.637(5)
_cell_length_b                   13.174(7)
_cell_length_c                   13.749(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     1338.5(13)
_computing_cell_refinement       'Kuma KM4 software'
_computing_data_collection       'Kuma KM4 software'
_computing_data_reduction        'Kuma KM4 software'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      300(2)
_diffrn_measurement_device
'Kuma KM4 automated four-circle \k-axis diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
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_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.36
_exptl_absorpt_correction_T_max  0.461
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.855(3)
_exptl_crystal_density_meas      1.90
_exptl_crystal_density_method    'flotation in CH~2~Br~2~/CCl~4~ solution'
_exptl_crystal_description       'irregular polyhedron'
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_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.035P)^2^+5.2P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0724
_reflns_number_observed          3007
_reflns_number_total             3697
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            cf1027.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.035P)^2^+5.2P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.035P)^2^+5.2P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1338.5(12)
_cod_database_code               2004860