<i>catena</i>-Poly[[[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')sodium(I)]-μ-aqua-[diaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')sodium(I)]-μ-aqua] dibromide 1,10-phenanthroline solvate]
Jun Zhai; Handong Yin; Daqi Wang; Acta Crystallographica Section E 63 (2007) m3006–m3006; doi:10.1107/S1600536807057352

data_2216392
_publ_section_title
;<i>catena</i>-Poly[[[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')sodium(I)]-\m-aqua-[diaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')sodium(I)]-\m-aqua]
 dibromide 1,10-phenanthroline solvate]
;
_journal_coeditor_code           CV2346
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3006
_journal_page_last               m3006
_journal_paper_doi               10.1107/S1600536807057352
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Na2 (C12 H8 N2)2 (H2 O)5] Br2, C12 H8 N2'
_chemical_formula_moiety         'C24 H25 N4 Na2 O5 2+, 2(Br -), C12 H9 N2'
_chemical_formula_sum            'C36 H34 Br2 N6 Na2 O5'
_chemical_formula_weight         836.49
_chemical_name_systematic
;catena-Poly[[[aqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')sodium(I)]-
\m-aqua-[diaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')sodium(I)]-\m-aqua]
dibromide
 1,10-phenanthroline solvate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.696(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.833(5)
_cell_length_b                   11.445(5)
_cell_length_c                   24.888(10)
_cell_measurement_reflns_used    2683
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.910
_cell_measurement_theta_min      2.357
_cell_volume                     3648(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1335
_diffrn_reflns_av_sigmaI/netI    0.1717
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18042
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    2.297
_exptl_absorpt_correction_T_max  0.8028
_exptl_absorpt_correction_T_min  0.3125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.446
_refine_ls_extinction_coef       0.0046(4)
_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   0.846
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                3007
_reflns_number_total             6336
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2346.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        3648(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216392
_cod_database_fobs_code          2216392