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_7009163
_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_moiety         'C50 H48 Cd2 F12 N12 O10 P2'
_chemical_formula_sum            'C50 H48 Cd2 F12 N12 O10 P2'
_chemical_formula_weight         1491.76
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.61(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.669(3)
_cell_length_b                   23.430(5)
_cell_length_c                   7.533(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      10.6
_cell_measurement_theta_min      9.89
_cell_volume                     3530.1(10)
_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      0.01414
_diffrn_orient_matrix_UB_12      -0.01444
_diffrn_orient_matrix_UB_13      -0.10903
_diffrn_orient_matrix_UB_21      0.04766
_diffrn_orient_matrix_UB_22      0.00676
_diffrn_orient_matrix_UB_23      0.06464
_diffrn_orient_matrix_UB_31      0.00305
_diffrn_orient_matrix_UB_32      -0.03958
_diffrn_orient_matrix_UB_33      0.05121
_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  0.02177
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2183
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         21.53
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        -0.47
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   'DIFABS; Walker & Stuart, 1983'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'monoclinic block'
_exptl_crystal_F_000             1492.00
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.47
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.437
_refine_ls_goodness_of_fit_ref   2.437
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     219
_refine_ls_number_reflns         1774
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0822
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                1774
_reflns_number_total             2113
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            a909014b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w = 1/[\s^2^(Fo) + 0.00090|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) + 0.00090|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2018-09-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        3530(1)
_cod_original_sg_symbol_H-M      'C 2/m      '
_cod_original_formula_moiety     'C25 H24 Cd F6 N6 O5 P '
_cod_original_formula_sum        'C25 H24 Cd F6 N6 O5 P '
_cod_original_formula_units_Z    4
_cod_original_formula_weight     745.88
_cod_database_code               7009163