Novel hydrogen-bonded two- and three-dimensional networks generated from the reaction of metal nitrate hydrates (M = Cd, Co) with the bidentate linear ligand 4,4'-bipyridine
Dong, Yu-Bin; Smith, Mark D.; Layland, Ralph C.; zur Loye, Hans-Conrad; Journal of the Chemical Society, Dalton Transactions  (2000) 775–; doi:10.1039/a909014b

data_7009164
_publ_section_title
;
 Novel hydrogen-bonded two- and three-dimensional networks generated
 from the reaction of metal nitrate hydrates (M&#x2005;=&#x2005;Cd, Co)
 with the bidentate linear ligand 4,4'-bipyridine
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              775
_journal_paper_doi               10.1039/a909014b
_journal_year                    2000
_chemical_formula_sum            'C40 H40 Co F12 N8 O4 P2'
_chemical_formula_weight         1045.67
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.286(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.918(2)
_cell_length_b                   11.397(1)
_cell_length_c                   23.071(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      11.1
_cell_measurement_theta_min      9.9
_cell_volume                     4620.3(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.04358
_diffrn_orient_matrix_UB_12      -0.03389
_diffrn_orient_matrix_UB_13      0.01601
_diffrn_orient_matrix_UB_21      0.02270
_diffrn_orient_matrix_UB_22      0.03160
_diffrn_orient_matrix_UB_23      0.04002
_diffrn_orient_matrix_UB_31      -0.02914
_diffrn_orient_matrix_UB_32      0.07473
_diffrn_orient_matrix_UB_33      -0.00955
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.01374
_diffrn_reflns_av_sigmaI/netI    0.030
_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       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3320
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         0.90
_diffrn_standards_decay_%        -1.05
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   'DIFABS; Walker & Stuart, 1983'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2132.00
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       0.00000006(3)
_refine_ls_extinction_expression
;
equ(3) Acta Cryst.(1968) A24, p213.
;
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   2.718
_refine_ls_goodness_of_fit_ref   2.718
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     306
_refine_ls_number_reflns         2297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0621
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                2297
_reflns_number_total             3192
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            a909014b.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w = 1/[\s^2^(Fo) + 0.00022|Fo|^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^(Fo) + 0.00022|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_original_formula_sum        'C40 H40 Co F12 N8 O4 P2 '
_cod_database_code               7009164