Five more phases of the structural family [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~
Siegler, Maxime A.; Hao, Xiang; Parkin, Sean; Brock, Carolyn Pratt; Acta Crystallographica Section B 64 (2008) 738–749; doi:10.1107/S0108768108034046

data_2104241
_publ_section_title
;
 Five more phases of the structural family
 [<i>M</i>(H~2~O)~2~(15-crown-5)](NO~3~)~2~
;
_journal_coeditor_code           BS5069
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              738
_journal_page_last               749
_journal_paper_doi               10.1107/S0108768108034046
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C10 H24 O7 Fe 2+, 2(N O3 1-)'
_chemical_formula_sum            'C10 H24 Fe N2 O13'
_chemical_formula_weight         436.16
_chemical_name_systematic        'diaqua(15-crown-5)iron(II) nitrate'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb (1/2*x,y,-1/2*x+z)'
_symmetry_space_group_name_H-M   'B 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.23(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   14.507(2)
_cell_length_b                   14.226(2)
_cell_length_c                   68.390(6)
_cell_measurement_reflns_used    9152
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      68.01
_cell_measurement_theta_min      4.22
_cell_volume                     14031(3)
_computing_cell_refinement       'Saintplus in APEX2 (Bruker-Nonius,2004)'
_computing_data_collection       'APEX2 (Bruker-Nonius, 2004)'
_computing_data_reduction        'Saintplus in APEX2 (Bruker-Nonius,2004)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material
;
SHELXL-97 (Sheldrick, 2008) and local procedures
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker-Nonius X8 Proteum'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'graded multi-layer optics'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       82
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            89101
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.575
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in APEX2 (Bruker-Nonius, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick rods'
_exptl_crystal_F_000             7296
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.430
_refine_ls_extinction_coef       0.000058(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         25223
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                15621
_reflns_number_total             25223
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bs5069.cif
_cod_data_source_block           FeZprime8
_cod_original_sg_symbol_H-M      B2(1)
_cod_database_code               2104241
_cod_database_fobs_code          2104241