Transition metal dipicolinates as designer T-shaped building blocks
Felloni, Marina; Blake, Alexander J.; Hubberstey, Peter; Teat, Simon J.; Wilson, Claire; Schröder, Martin; CrystEngComm 12 (2010) 1576–; doi:10.1039/b915440j

data_7211833
_publ_section_title
;
 Transition metal dipicolinates as designer T-shaped building blocks
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1576
_journal_paper_doi               10.1039/b915440j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C17 H11 Co N3 O4, C H4 O, H2 O'
_chemical_formula_sum            'C18 H17 Co N3 O6'
_chemical_formula_weight         430.28
_chemical_name_common            '[Co(II)(dipic)(bipy)](MeOH)(H2O)'
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier method'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.294(2)
_cell_length_b                   10.135(2)
_cell_length_c                   15.520(3)
_cell_measurement_reflns_used    3144
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.8
_cell_volume                     1757.8(6)
_computing_cell_refinement       'Bruker SAINT v6.02A (Bruker, 2000)'
_computing_data_collection       'Bruker SMART v5.624 (Bruker, 2001)'
_computing_data_reduction
'Bruker SAINT; Bruker SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL/PC v5.1 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97; PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.745
_diffrn_measured_fraction_theta_max 0.737
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6861
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.069
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5282
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         3.84
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT v6.02a'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.45
_refine_diff_density_min         -0.87
_refine_diff_density_rms         0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5168
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.16
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+13.42P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.192
_refine_ls_wR_factor_ref         0.197
_reflns_number_gt                4391
_reflns_number_total             3348
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b915440j.txt
_cod_data_source_block           PC44CO_Complex_2
_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 2.4.2 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:

'_atom_sites_solution_hydrogens' value 'geometrically placed' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1757.7(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7211833