<i>trans</i>-Bis(1,10-phenanthroline)-<i>trans</i>-bis(2,4,6-trinitrophenolato-<i>O</i>,<i>O</i>')calcium(II)
Vijayvergiya, V.; Padmanabhan, B.; Singh, T. P.; Acta Crystallographica Section C 51 (1995) 2235–2238; doi:10.1107/S0108270195005233

data_2004070
_publ_section_title
<i>trans</i>-Bis(1,10-phenanthroline)-<i>trans</i>-bis(2,4,6-trinitrophenolato-<i>O</i>,<i>O</i>')calcium(II)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2235
_journal_page_last               2238
_journal_paper_doi               10.1107/S0108270195005233
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C36 H20 Ca N10 O14'
_chemical_formula_weight         856.7
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 91.40(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.538(3)
_cell_length_b                   10.798(3)
_cell_length_c                   24.646(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     3601.8(13)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonus, 1989)'
_computing_data_reduction        'SDP (B. A. Frenz & Associates Inc., 1984)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7213
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.245
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   'empirical, \y scan'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      1.59
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         7.540
_refine_diff_density_min         -0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.59
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     586
_refine_ls_number_reflns         5921
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.562
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          5938
_reflns_number_total             6356
_reflns_observed_criterion       F>2\s(F)
_cod_data_source_file            ab1176.cif
_cod_data_source_block           ab1176a
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' unit' changed to 'unit'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3601.7(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004070