The rule of 4,7-phenanthroline in coordination polymer construction
Barnett, Sarah A.; Blake, Alexander J.; Champness, Neil R.; Wilson, Claire; Dalton Transactions  (2003) 2387–2394; doi:10.1039/b302807k

data_7012931
_publ_section_title
;
 The rule of 4,7-phenanthroline in coordination polymer construction
;
_journal_coden_ASTM              DTARAF
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2387
_journal_page_last               2394
_journal_paper_doi               10.1039/b302807k
_journal_year                    2003
_chemical_formula_moiety         'C14 H13 Cd N5 O7'
_chemical_formula_sum            'C14 H13 Cd N5 O7'
_chemical_formula_weight         475.69
_chemical_name_common            '[Cd(NO3)2(H2O)(4,7-phen)]'
_chemical_name_systematic
; 
Cadmium (II)-(4,7-phenanthroline)-bis-nitrate hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens
'MeCN and water hydrogens found from delta-F; others geometrically placed'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier synthsis'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.007(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9304(12)
_cell_length_b                   7.9527(7)
_cell_length_c                   15.5626(14)
_cell_measurement_reflns_used    7270
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.68
_cell_measurement_theta_min      2.18
_cell_volume                     1692.4(3)
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    0.054
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14329
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2001)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.40
_refine_diff_density_min         -1.80
_refine_diff_density_rms         0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment
'MeCN treated as rigid rotor; geometric restraints for water; others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3985
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w==1/[\s^2^(Fo^2^)+6.951P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                3408
_reflns_number_total             4276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302807k.txt
_cod_data_source_block           3(CDPHEN)
_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:

'_refine_ls_weighting_scheme' value 'calc w==1/[\s^2^(Fo^2^)+6.951P]
where P==(Fo^2^+2Fc^2^)/3' 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^2^)+6.951P] where P==(Fo^2^+2Fc^2^)/3'.

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

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1692.4(5)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7012931