Structure of aqua[<i>N</i>,<i>N</i>'-ethylenebis(<i>N</i>-carbamoylmethylglycinato)]copper(II) dihydrate
Noll, B. C.; Marusak, R. A.; Acta Crystallographica Section C 48 (1992) 969–972; doi:10.1107/S0108270192001781

data_2000938
_publ_section_title
;Structure of
 aqua[<i>N</i>,<i>N</i>'-ethylenebis(<i>N</i>-carbamoylmethylglycinato)]copper(II)
 dihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              969
_journal_page_last               972
_journal_paper_doi               10.1107/S0108270192001781
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C10 H22 Cu N4 O9'
_chemical_formula_weight         405.9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.03(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.495(7)
_cell_length_b                   10.841(6)
_cell_length_c                   9.118(4)
_cell_measurement_reflns_used    9
_cell_measurement_temperature    130
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      6
_cell_volume                     1581.9(13)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1439
_diffrn_reflns_theta_max         50.0
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  0.34
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.52
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.46
_refine_ls_goodness_of_fit_obs   1.65
_refine_ls_number_parameters     216
_refine_ls_number_reflns         1418
_refine_ls_R_factor_obs          0.0293
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0003F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0352
_reflns_number_observed          1418
_reflns_number_total             1439
_reflns_observed_criterion       '[F>4.0\s(F)]'
_cod_data_source_file            ab1000.cif
_cod_data_source_block           ab1000a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0003F^2^]' 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)+0.0003F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1581.8(13)
_cod_database_code               2000938