<i>catena</i>-Poly[{aqua(cyanoacetato-κ<i>O</i>)(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)neodymium}-di-μ-cyanoacetato-κ<i>O</i>,κ<i>O</i>':κ<i>O</i>'] monohydrate
Starynowicz, P.; Acta Crystallographica Section C 49 (1993) 1621–1623; doi:10.1107/S0108270193002847

data_2016897
_publ_section_title
;<i>catena</i>-Poly[{aqua(cyanoacetato-\k<i>O</i>)(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)neodymium}-di-\m-cyanoacetato-\k<i>O</i>,\k<i>O</i>':\k<i>O</i>']
 monohydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1621
_journal_page_last               1623
_journal_paper_doi               10.1107/S0108270193002847
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C12 H15 N4 Nd1 O8,H2 O1'
_chemical_formula_sum            'C12 H17 N4 Nd O9'
_chemical_formula_weight         505.53
_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                104.68(7)
_cell_angle_beta                 102.31(6)
_cell_angle_gamma                97.01(6)
_cell_formula_units_Z            2
_cell_length_a                   8.377(6)
_cell_length_b                   10.848(9)
_cell_length_c                   11.043(9)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    289.0(10)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      5.5
_cell_volume                     931.8(14)
_computing_data_collection       'Syntex P2~1~ software (1973)'
_computing_data_reduction
'locally modified XTL/XTLE programs (Syntex, 1976)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'locally modified XTL/XTLE programs'
_computing_structure_refinement  SHELX76
_computing_structure_solution    'SHELX76  (Sheldrick, 1976)'
_diffrn_ambient_temperature      289.0(10)
_diffrn_measurement_device
'Syntex P2~1~ computer-controlled four-circle diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2134
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        5.5
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.86
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink-violet
_exptl_crystal_density_diffrn    1.802(3)
_exptl_crystal_density_meas      1.79
_exptl_crystal_density_method    'flotation in CHCl~3~/CHBr~3~'
_exptl_crystal_description       plate
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.61
_refine_diff_density_min         -1.35
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_constraints    31
_refine_ls_number_parameters     237
_refine_ls_number_reflns         1838
_refine_ls_R_factor_obs          0.0529
_refine_ls_shift/esd_max         0.018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0501
_reflns_number_observed          1956
_reflns_number_total             2015
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            ab1058.cif
_cod_data_source_block           ab1058_structure_1_of_1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-30

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/\s^2^(F~o~)' 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^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        932(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C12 H17 N4 Nd1 O9'
_cod_database_code               2016897