Magnesium iodide‒4,4'-bipyridine‒water (1/3/4) and strontium iodide‒4,4'-bipyridine‒propan-1-ol (1/2.5/2)
Skelton, Brian W.; Waters, A. Fiona; Whitaker, Claire R.; White, Allan H.; Acta Crystallographica Section C 59 (2003) m435–m438; doi:10.1107/S0108270103020407

data_2013706
_publ_section_title
;
 Magnesium iodide--4,4'-bipyridine--water (1/3/4) and strontium
 iodide--4,4'-bipyridine--propan-1-ol (1/2.5/2)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m435
_journal_page_last               m438
_journal_paper_doi               10.1107/S0108270103020407
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Sr2 I4 (C10 H8 N2)3 (C3 H8 O)4] , 2C10 H8 N2'
_chemical_formula_moiety         'C42 H56 I4 N6 O4 Sr2 , 2C10 H8 N2'
_chemical_formula_sum            'C62 H72 I4 N10 O4 Sr2'
_chemical_formula_weight         1704.2
_chemical_name_systematic
;
catena-poly[[[[\m-4,4'-bipyridine-bis[diiodobis(propan-1-ol)strontium(I)]]-
di-\m-4,4'-bipyridine-\k^4^N:N'] bis(4,4'-bipyridine) solvate]
[Sr~2~I~4~(C~10~H~8~N~2~)~3~(C~3~H~8~O)~4~].2C~10~H~8~N~2~
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 118.493(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.365(2)
_cell_length_b                   12.392(2)
_cell_length_c                   20.979(2)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      16.7
_cell_volume                     3510.6(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'Xtal3.5 (Hall et al., 1995)'
_computing_molecular_graphics    Xtal3.5
_computing_publication_material  'BONDLA and CIFIO in Xtal3.5'
_computing_structure_refinement  'CRYLSQ in Xtal3.5'
_computing_structure_solution    Xtal3.5
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 with CCD area-detector'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.097
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11868
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    3.327
_exptl_absorpt_correction_T_max  0.56
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(ABSORB in Xtal3.5; Hall et al., 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.162
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo)] where \s(I)=[\s(I)~meas~+0.0004(I~net~)^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.057
_refine_ls_wR_factor_ref         0.05
_reflns_number_gt                4203
_reflns_number_total             6161
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1418.cif
_cod_data_source_block           II
_cod_depositor_comments
;
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_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013706
_cod_database_fobs_code          2013706