Structural diversity and properties of M(ii) 4-carboxyl phenoxyacetate complexes with 0D-, 1D-, 2D- and 3D M-cpoa framework
Zhuang, Wenjuan; Zheng, Xiangjun; Li, Licun; Liao, Daizheng; Ma, Hui; Jin, Linpei; CrystEngComm 9 (2007) 653–; doi:10.1039/b703429f

data_7202859
_publ_section_title
;
 Structural diversity and properties of M(ii) 4-carboxyl phenoxyacetate
 complexes with 0D-, 1D-, 2D- and 3D M-cpoa framework
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              653
_journal_paper_doi               10.1039/b703429f
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C42 H42 Co N4 O12'
_chemical_formula_sum            'C42 H42 Co N4 O12'
_chemical_formula_weight         853.73
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.095(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   41.574(8)
_cell_length_b                   5.7944(11)
_cell_length_c                   16.876(3)
_cell_measurement_reflns_used    1687
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.14
_cell_measurement_theta_min      2.42
_cell_volume                     3841.7(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10304
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_correction_T_min  0.9215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    contra
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         3914
_refine_ls_number_restraints     629
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0789P)^2^+15.0494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1945
_reflns_number_gt                2135
_reflns_number_total             3914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703429f.txt
_cod_data_source_block           complex1
_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:

'_exptl_crystal_density_meas' value 'NONE' 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 
;
_cod_original_cell_volume        3841.8(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7202859