Hexakis(urea-<i>O</i>)magnesium Dichlorate
Todorov, Todor; Petrova, Rosica; Kossev, Krasimir; Macíček, Josef; Angelova, Olyana; Acta Crystallographica Section C 54 (1998) 927–929; doi:10.1107/S0108270197018167

data_2007482
_publ_section_title
;
 Hexakis(urea-<i>O</i>)magnesium Dichlorate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              927
_journal_page_last               929
_journal_paper_doi               10.1107/S0108270197018167
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Mg (C1 H4 N2 O1)6] (Cl1 O3)2'
_chemical_formula_moiety         'C6 H24 Mg N12 O6 , 2(Cl O3)'
_chemical_formula_sum            'C6 H24 Cl2 Mg N12 O12'
_chemical_formula_weight         551.54
_chemical_name_systematic        'Hexakis(urea)magnesium chlorate'
_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'
_atom_type_scat_source           'SDP/PDP (Enraf-Nonius, 1985)'
_cell_angle_alpha                90
_cell_angle_beta                 101.29(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.435(2)
_cell_length_b                   7.312(3)
_cell_length_c                   14.596(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      21.76
_cell_measurement_theta_min      20.64
_cell_volume                     1092.1(5)
_computing_data_collection       'CAD-4 Manual (Enraf-Nonius, 1988)'
_computing_data_reduction        'SDP/PDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'KAPPA (Mac\'i\<cek, 1992)'
_computing_structure_refinement  SDP/PDP
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5552
_diffrn_reflns_theta_max         28.0
_diffrn_standards_decay_%        -2.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.40
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.726
_refine_ls_hydrogen_treatment    'H atoms constrained'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1549
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+(0.02F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.048
_reflns_number_gt                1549
_reflns_number_total             2632
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1132.cif
_cod_data_source_block           structure
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1092.2(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007482