Peculiar reactivity of face to face biscorrole and porphyrin‒corrole with a nickel(II) salt. X-Ray structural characterization of a new nickel(II) bisoxocorrole
François Jérôme; Jean-Michel Barbe; Claude P. Gros; Roger Guilard; Jean Fischer; Raymond Weiss; New J. Chem. 25 (2001) 93–101; doi:10.1039/b007623f

data_7051041
_publ_section_title
;
 Peculiar reactivity of face to face biscorrole and porphyrin--corrole
 with a nickel(II) salt. X-Ray structural characterization of a new
 nickel(II) bisoxocorrole
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              93
_journal_page_last               101
_journal_paper_doi               10.1039/b007623f
_journal_volume                  25
_journal_year                    2001
_chemical_formula_moiety         'C114 H90 Cl4 N8 Ni2 O4'
_chemical_formula_sum            'C114 H90 Cl4 N8 Ni2 O4'
_chemical_formula_weight         1895.27
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.763(3)
_cell_angle_beta                 93.411(3)
_cell_angle_gamma                90.830(3)
_cell_formula_units_Z            2
_cell_length_a                   16.1351(7)
_cell_length_b                   16.3746(6)
_cell_length_c                   19.6653(7)
_cell_measurement_reflns_used    37354
_cell_measurement_temperature    173
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      1.4
_cell_volume                     4877.7(3)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
183 frames,120 sec/frame, delta phi = 1.0 deg. Each frame measured 2 times.
Detector to crystal distance 29 mm.
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37354
_diffrn_reflns_theta_max         32.45
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.348
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    6
_refine_ls_number_parameters     1208
_refine_ls_number_reflns         8937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.121
_refine_ls_R_factor_gt           0.073
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.037
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0025 Fo^4^)+5.0'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.137
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                8937
_reflns_number_total             15000
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b007623f.txt
_cod_data_source_block           st280
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^)+0.0025
Fo^4^)+5.0' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0025 Fo^4^)+5.0'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4877.7(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051041