Crystallisation of H3BTC, H3TPO or H2SDA with MII (M = Co, Mn or Zn) and 2,2′-bipyridyl: design and control of co-ordination architecture, and magnetic properties (H3BTC = benzene-1,3,5-tricarboxylic acid, H3TPO = tris(4-carboxylphenyl)phosphine oxide, H2SDA = cis-stilbene-4,4′-dicarboxylic acid) †
Plater, M. John; Foreman, Mark R. St. J.; Coronado, Eugenio; Gómez-García, Carlos J.; Slawin, Alexandra M. Z.; Journal of the Chemical Society, Dalton Transactions  (1999) 4209–; doi:10.1039/a905332h

data_7027671
_publ_section_title
;
 Crystallisation of H3BTC, H3TPO or H2SDA with MII (M&#x2005;=&#x2005;Co,
 Mn or Zn) and 2,2&#x2032;-bipyridyl: design and control of co-ordination
 architecture, and magnetic properties
 (H3BTC&#x2005;=&#x2005;benzene-1,3,5-tricarboxylic acid,
 H3TPO&#x2005;=&#x2005;tris(4-carboxylphenyl)phosphine oxide,
 H2SDA&#x2005;=&#x2005;cis-stilbene-4,4&#x2032;-dicarboxylic
 acid)&#x200A;&#x2020;
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4209
_journal_paper_doi               10.1039/a905332h
_journal_year                    1999
_chemical_compound_source        -
_chemical_formula_analytical     'C26 H20 Co N2 O5'
_chemical_formula_moiety         'C26 H20 Co N2 O5'
_chemical_formula_structural     'C26 H20 Co N2 O5'
_chemical_formula_sum            'C26 H20 Co N2 O5'
_chemical_formula_weight         499.37
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.23800(10)
_cell_length_b                   13.5519(2)
_cell_length_c                   14.5787(3)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      337
_cell_measurement_theta_min      23
_cell_volume                     2213.45(6)
_computing_cell_refinement       SMART/SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       SMART
_diffrn_measurement_method       CCD
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9617
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        -
_diffrn_standards_interval_count -
_diffrn_standards_interval_time  -
_diffrn_standards_number         -
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.614147
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    -
_exptl_crystal_description       prism
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0043(6)
_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_all   1.047
_refine_ls_goodness_of_fit_obs   1.108
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3135
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.788
_refine_ls_restrained_S_obs      1.107
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_obs          0.0327
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.6559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1402
_refine_ls_wR_factor_obs         0.0781
_reflns_number_observed          2549
_reflns_number_total             3190
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            905332hsup1.cif
_cod_data_source_block           12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '-' was changed to '?' - the value is
undefined or not given.

'_symmetry_cell_setting' value 'Monoclinic'
changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '-' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.6559P] 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^)+(0.0439P)^2^+0.6559P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/a
_cod_database_code               7027671