Structures of copper(II) and manganese(II) di(hydrogen malonate) dihydrate; effects of intensity profile truncation and background modelling on structure models
Lenstra, A. T. H.; Kataeva, O. N.; Acta Crystallographica Section B 57 (2001) 497–506; doi:10.1107/S0108768101004050

data_2103714
_publ_section_title
;
 Structures of copper(II) and manganese(II) di(hydrogen malonate)
 dihydrate; effects of intensity profile truncation and background
 modelling on structure models
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              497
_journal_page_last               506
_journal_paper_doi               10.1107/S0108768101004050
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C6 H10 Cu O10'
_chemical_formula_sum            'C6 H10 Cu O10'
_chemical_formula_weight         305.68
_chemical_name_systematic        ' Copper(II) Hydrogenmalonate Dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.94(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   7.472(2)
_cell_length_c                   9.498(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    120
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      10.1
_cell_volume                     490.7(2)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_molecular_graphics    Platon_(Spek,_2000)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Patterson_and_Fourier
_diffrn_ambient_temperature      120
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    .333
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         44.94
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.275
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .8000
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al. (1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.07
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             310
_exptl_crystal_size_max          .40
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_refine_ls_abs_structure_details ' 'weight 4Fo^2^/(\s^2^(Fo^2^) + 0.0001Fo^4^)''
_refine_ls_extinction_method     none
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_refine_ls_shift/esd_mean        .011
_refine_ls_shift/su_max          .033
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .041
_refine_ls_wR_factor_ref         .052
_reflns_number_gt                2972
_reflns_number_total             4248
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            lc0029.cif
_cod_data_source_block           Cu120K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'psi_scan' changed to 'psi-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 

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '120K' was changed to '120' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '120K' was changed to '120' - the
value should be numeric and without a unit
designator.

'_exptl_absorpt_correction_type' value 'psi_scan'
changed to 'psi-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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        490.7(4)
_cod_database_code               2103714
_cod_database_fobs_code          2103714