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_2004859
_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          '[Ca (C15 H10 N O3)2 (H2 O)2]'
_chemical_formula_moiety         'Ca 2+ , 2(C15 H10 N1 O3) 1- , 2(H2 O1)'
_chemical_formula_structural     Ca(C~15~H~10~NO~3~)~2~,(H~2~O)~2~
_chemical_formula_sum            'C30 H24 Ca N2 O8'
_chemical_formula_weight         580.59
_chemical_name_systematic
;
calcium 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                82.90(4)
_cell_angle_beta                 77.85(4)
_cell_angle_gamma                86.53(4)
_cell_formula_units_Z            2
_cell_length_a                   7.402(5)
_cell_length_b                   13.172(6)
_cell_length_c                   13.686(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    287(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      10
_cell_volume                     1293.7(12)
_computing_cell_refinement       'Kuma KM4 software'
_computing_data_collection       'Kuma KM4 software (1989)'
_computing_data_reduction        'Kuma KM4 software'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      287(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           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6809
_diffrn_reflns_theta_max         75
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.60
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   'Difabs (Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.490(2)
_exptl_crystal_density_meas      1.50
_exptl_crystal_density_method    'flotation in aqueous KI solution'
_exptl_crystal_description       'needle like'
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         4130
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.065
_refine_ls_R_factor_obs          0.0307
_refine_ls_shift/esd_max         -0.177
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.05P)^2^+0.38P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0847
_reflns_number_observed          4130
_reflns_number_total             5456
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            cf1027.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.05P)^2^+0.38P] 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^)+(0.05P)^2^+0.38P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C30 H24 N2 O8 Ca'
_cod_database_code               2004859