Reactions and Reactivity of Co-bpdc Coordination Polymers (bpdc = 4,4'-biphenyldicarboxylate)
Long Pan; Nancy Ching; Xiaoying Huang; Jing Li; Inorganic Chemistry 39 (2000) 5333–5340; doi:10.1021/ic0004939

data_4321551
_publ_contact_author
;
 Li, Jing
 Department of Chemistry,
Rutgers University,
Camden, NJ 08102, USA
;
_publ_contact_author_email       jingli@crab.rutgers.edu
_publ_contact_author_fax         +1(609)225-6506
_publ_contact_author_phone       +1(609)225-6160
_publ_section_title
;
 Reactions and Reactivity of Co-bpdc Coordination Polymers (bpdc =
 4,4'-biphenyldicarboxylate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5333
_journal_page_last               5340
_journal_paper_doi               10.1021/ic0004939
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         '[Co(bpdc)(py)2].H2O'
_chemical_formula_sum            'C24 H20 Co N2 O5'
_chemical_formula_weight         475.35
_chemical_name_systematic
'dipyridine-(4,4'-biphenyldicarboxylato) Cobalt(II) monohydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.10(3)
_cell_angle_beta                 100.80(3)
_cell_angle_gamma                99.43(3)
_cell_formula_units_Z            2
_cell_length_a                   9.137(2)
_cell_length_b                   10.480(2)
_cell_length_c                   12.254(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.84
_cell_measurement_theta_min      7.85
_cell_volume                     1101.5(4)
_computing_cell_refinement       CAD4/PC
_computing_data_collection       CAD4/PC
_computing_data_reduction        XCAD4/PC
_computing_molecular_graphics    'SCHAKAL 92'
_computing_publication_material  'Windows Word97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w
_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  0.0773
_diffrn_reflns_av_sigmaI/netI    0.0913
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8807
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        +-4.0
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  7200S
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.9228
_exptl_absorpt_correction_T_min  0.7630
_exptl_absorpt_correction_type   'empirical psi scans'
_exptl_crystal_colour            peach?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column-like
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0032(8)
_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_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                3056
_reflns_number_total             4320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0004939_3.cif
_cod_data_source_block           compoud(III)nc1-71d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.2000P] 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^)+(0.0000P)^2^+1.2000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321551