Pentaamminenitrosylchromium(III) dichloride
Akashi, Haruo; Mori, Masayasu; Shibahara, Takashi; Acta Crystallographica Section E 57 (2001) i75–i76; doi:10.1107/S1600536801012983

data_2200531
_publ_section_title
;
 Pentaamminenitrosylchromium(III) dichloride
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i75
_journal_page_last               i76
_journal_paper_doi               10.1107/S1600536801012983
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cr (N O) (N H3)5] Cl2'
_chemical_formula_moiety         'Cl2 Cr1 H15 N6 O1'
_chemical_formula_sum            'Cl2 Cr H15 N6 O'
_chemical_formula_weight         238.06
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0236(9)
_cell_length_b                   9.098(3)
_cell_length_c                   10.3570(10)
_cell_measurement_reflns_used    1131
_cell_measurement_temperature    273
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     944.5(3)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       'CRYSTALCLEAR (Rigaku, 1996)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_detector_area_resol_mean 7.32
_diffrn_measured_fraction_theta_full 1.0221
_diffrn_measured_fraction_theta_max 1.0221
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .084
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5457
_diffrn_reflns_theta_full        27.2
_diffrn_reflns_theta_max         27.2
_exptl_absorpt_coefficient_mu    1.734
_exptl_absorpt_correction_T_max  .707
_exptl_absorpt_correction_T_min  .587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(TEXSAN; Molecular Structure Corporation & Rigaku Corporation, 1999)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      1.62
_exptl_crystal_density_method    flotation
_exptl_crystal_description       Prism
_exptl_crystal_F_000             492
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .10
_refine_diff_density_max         .88
_refine_diff_density_min         -.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .83
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     34
_refine_ls_number_reflns         601
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.034P^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .117
_reflns_number_gt                389
_reflns_number_total             601
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            tk6023.cif
_cod_data_source_block           I
_cod_original_cell_volume        944.5(5)
_cod_original_formula_sum        'Cl2 Cr1 H15 N6 O1'
_cod_database_code               2200531
_cod_database_fobs_code          2200531