Copper beta-trinitrocorrolates
Manuela Stefanelli; Sara Nardis; Frank R. Fronczek; Kevin M. Smith; Roberto Paolesse; Journal of Porphyrins and Phthalocyanines 17 (2013) 440–; doi:10.1142/S1088424613500120

data_1548691
_publ_section_title
;
 Copper beta-trinitrocorrolates
;
_journal_name_full               'Journal of Porphyrins and Phthalocyanines'
_journal_page_first              440
_journal_paper_doi               10.1142/S1088424613500120
_journal_volume                  17
_journal_year                    2013
_chemical_formula_moiety         'C49 H44 Cu N7 O6, 1.02(C H Cl3)'
_chemical_formula_sum            'C50.02 H45.02 Cl3.06 Cu N7 O6'
_chemical_formula_weight         1012.21
_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
_cell_angle_alpha                90
_cell_angle_beta                 124.292(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.7684(15)
_cell_length_b                   27.1189(15)
_cell_length_c                   19.3749(19)
_cell_measurement_reflns_used    2066
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      48.20
_cell_measurement_theta_min      2.89
_cell_volume                     10317.7(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_sigmaI/netI    0.1900
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14516
_diffrn_reflns_theta_full        55.62
_diffrn_reflns_theta_max         55.62
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    2.491
_exptl_absorpt_correction_T_max  0.8637
_exptl_absorpt_correction_T_min  0.6574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4185
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         6151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.1780
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1395P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2524
_reflns_number_gt                2458
_reflns_number_total             6151
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            NIHMS521254-supplement-X-ray_CIF.cif
_cod_data_source_block           MS1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        10317.7(13)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c  '
_cod_database_code               1548691